1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C194H272N34O40 — CID 164994387

About 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 164994387) has the molecular formula C194H272N34O40 and a molecular weight of 3720.51 g/mol. Its IUPAC name is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 164994387
• Molecular Formula: C194H272N34O40
• Molecular Weight: 3720.51 g/mol
• Exact Mass: 3718.03
• IUPAC Name: 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCC(=O)NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.CCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)O[C@@H]4CC[C@@H](C[C@@H](C)[C@@H]5CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4OC)cn3)CC2)nc1.CCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)O[C@@H]4CC[C@@H](C[C@@H](C)[C@@H]5CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4OC)cn3)CC2)nc1
• InChI: InChI=1S/2C74H111N9O18.C25H24N8O2.C21H26N8O2/c2*1-12-96-32-33-98-35-34-97-31-25-75-68(88)56-45-78-72(79-46-56)82-29-27-81(28-30-82)71-76-42-55(43-77-71)44-80-73(91)100-60-24-22-54(39-63(60)94-10)38-50(5)62-41-59(84)49(4)37-52(7)65(86)66(95-11)64(85)51(6)36-47(2)18-14-13-15-19-48(3)61(93-9)40-57-23-21-53(8)74(92,101-57)67(87)69(89)83-26-17-16-20-58(83)70(90)99-62;1-2-20(34)32-8-7-15-9-14(3-4-17(15)12-32)11-33-24-21(23(26)28-13-29-24)22(31-33)16-5-6-19-18(10-16)30-25(27)35-19;1-2-31-10-6-16(30)23-7-3-4-9-29-21-17(19(22)26-13-27-21)18(28-29)15-11-14-5-8-24-20(14)25-12-15/h2*13-15,18-19,37,42-43,45-47,49-51,53-54,57-58,60-63,65-66,86,92H,12,16-17,20-36,38-41,44H2,1-11H3,(H,75,88)(H,80,91);3-6,9-10,13H,2,7-8,11-12H2,1H3,(H2,27,30)(H2,26,28,29);5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,23,30)(H,24,25)(H2,22,26,27)/b2*15-13+,18-14-,48-19+,52-37+;;/t47-,49-,50-,51-,53-,54+,57+,58+,60-,61?,62+,63-,65-,66+,74-;47-,49-,50-,51-,53-,54+,57+,58+,60-,61+,62+,63-,65-,66+,74-;;/m11../s1
• InChIKey: HIMLPGFNSXQASD-RHPGZESCSA-N
• XLogP: 19.06
• TPSA: 935.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 65
• Rotatable Bonds: 58
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3720.51
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	65

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 164994387) is 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CCC(=O)N1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.CCOCCC(=O)NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.CCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)O[C@@H]4CC[C@@H](C[C@@H](C)[C@@H]5CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)C(OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4OC)cn3)CC2)nc1.CCOCCOCCOCCNC(=O)c1cnc(N2CCN(c3ncc(CNC(=O)O[C@@H]4CC[C@@H](C[C@@H](C)[C@@H]5CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]6CC[C@@H](C)[C@@](O)(O6)C(=O)C(=O)N6CCCC[C@H]6C(=O)O5)C[C@H]4OC)cn3)CC2)nc1.

What is the InChIKey of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is HIMLPGFNSXQASD-RHPGZESCSA-N. The full InChI is InChI=1S/2C74H111N9O18.C25H24N8O2.C21H26N8O2/c2*1-12-96-32-33-98-35-34-97-31-25-75-68(88)56-45-78-72(79-46-56)82-29-27-81(28-30-82)71-76-42-55(43-77-71)44-80-73(91)100-60-24-22-54(39-63(60)94-10)38-50(5)62-41-59(84)49(4)37-52(7)65(86)66(95-11)64(85)51(6)36-47(2)18-14-13-15-19-48(3)61(93-9)40-57-23-21-53(8)74(92,101-57)67(87)69(89)83-26-17-16-20-58(83)70(90)99-62;1-2-20(34)32-8-7-15-9-14(3-4-17(15)12-32)11-33-24-21(23(26)28-13-29-24)22(31-33)16-5-6-19-18(10-16)30-25(27)35-19;1-2-31-10-6-16(30)23-7-3-4-9-29-21-17(19(22)26-13-27-21)18(28-29)15-11-14-5-8-24-20(14)25-12-15/h2*13-15,18-19,37,42-43,45-47,49-51,53-54,57-58,60-63,65-66,86,92H,12,16-17,20-36,38-41,44H2,1-11H3,(H,75,88)(H,80,91);3-6,9-10,13H,2,7-8,11-12H2,1H3,(H2,27,30)(H2,26,28,29);5,8,11-13H,2-4,6-7,9-10H2,1H3,(H,23,30)(H,24,25)(H2,22,26,27)/b2*15-13+,18-14-,48-19+,52-37+;;/t47-,49-,50-,51-,53-,54+,57+,58+,60-,61?,62+,63-,65-,66+,74-;47-,49-,50-,51-,53-,54+,57+,58+,60-,61+,62+,63-,65-,66+,74-;;/m11../s1.

What are the key properties of 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 3720.51 g/mol, XLogP of 19.06, 58 rotatable bonds, 13 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one;N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-ethoxypropanamide;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate;[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-[[2-[4-[5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 164994387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).