(2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid

C97H126N18O19 — CID 174099699

About (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid

(2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid (PubChem CID 174099699) has the molecular formula C97H126N18O19 and a molecular weight of 1848.18 g/mol. Its IUPAC name is (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid
• PubChem CID: 174099699
• Molecular Formula: C97H126N18O19
• Molecular Weight: 1848.18 g/mol
• Exact Mass: 1846.94
• IUPAC Name: (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid
• SMILES: CO[C@H]1C[C@@H]2CCC[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)N7CCc8cc(Cn9nc(-c%10cnc%11[nH]ccc%11c%10)c%10c(N)ncnc%109)ccc8C7)cn6)CC5)[C@@H](C(=O)O)C4)nc3)[C@H](OC)C2)CC(=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=CC=C1C
• InChI: InChI=1S/C97H126N18O19/c1-58-16-11-10-12-17-59(2)77(128-7)46-72-18-15-27-97(127,134-72)86(120)91(122)114-29-14-13-19-73(114)93(125)132-78(47-75(116)60(3)41-63(6)84(119)85(130-9)83(118)62(5)40-58)61(4)42-64-21-23-76(79(44-64)129-8)133-96(126)105-50-66-48-101-95(102-49-66)112-35-36-113(74(56-112)92(123)124)80(117)26-38-131-39-37-109-31-33-110(34-32-109)94-103-52-71(53-104-94)90(121)111-30-25-67-43-65(20-22-69(67)55-111)54-115-89-81(87(98)106-57-107-89)82(108-115)70-45-68-24-28-99-88(68)100-51-70/h10-12,16-17,20,22,24,28,41,43,45,48-49,51-53,57-58,60-62,64,72-74,76-79,84-85,119,127H,13-15,18-19,21,23,25-27,29-40,42,44,46-47,50,54-56H2,1-9H3,(H,99,100)(H,105,126)(H,123,124)(H2,98,106,107)/b12-10?,16-11-,59-17?,63-41-/t58-,60-,61-,62-,64+,72+,73+,74-,76-,77+,78+,79-,84-,85+,97-/m1/s1
• InChIKey: IISLIPLUVQSBFA-AGFITMOOSA-N
• XLogP: 8.29
• TPSA: 460.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1848.18
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid (CID 174099699) is (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid is CO[C@H]1C[C@@H]2CCC[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCc3cnc(N4CCN(C(=O)CCOCCN5CCN(c6ncc(C(=O)N7CCc8cc(Cn9nc(-c%10cnc%11[nH]ccc%11c%10)c%10c(N)ncnc%109)ccc8C7)cn6)CC5)[C@@H](C(=O)O)C4)nc3)[C@H](OC)C2)CC(=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=CC=C1C.

What is the InChIKey of (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid?

The InChIKey is IISLIPLUVQSBFA-AGFITMOOSA-N. The full InChI is InChI=1S/C97H126N18O19/c1-58-16-11-10-12-17-59(2)77(128-7)46-72-18-15-27-97(127,134-72)86(120)91(122)114-29-14-13-19-73(114)93(125)132-78(47-75(116)60(3)41-63(6)84(119)85(130-9)83(118)62(5)40-58)61(4)42-64-21-23-76(79(44-64)129-8)133-96(126)105-50-66-48-101-95(102-49-66)112-35-36-113(74(56-112)92(123)124)80(117)26-38-131-39-37-109-31-33-110(34-32-109)94-103-52-71(53-104-94)90(121)111-30-25-67-43-65(20-22-69(67)55-111)54-115-89-81(87(98)106-57-107-89)82(108-115)70-45-68-24-28-99-88(68)100-51-70/h10-12,16-17,20,22,24,28,41,43,45,48-49,51-53,57-58,60-62,64,72-74,76-79,84-85,119,127H,13-15,18-19,21,23,25-27,29-40,42,44,46-47,50,54-56H2,1-9H3,(H,99,100)(H,105,126)(H,123,124)(H2,98,106,107)/b12-10?,16-11-,59-17?,63-41-/t58-,60-,61-,62-,64+,72+,73+,74-,76-,77+,78+,79-,84-,85+,97-/m1/s1.

What are the key properties of (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid?

(2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 1848.18 g/mol, XLogP of 8.29, 22 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[2-[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]ethoxy]propanoyl]-4-[5-[[[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-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]oxycarbonylamino]methyl]pyrimidin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 174099699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).