N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

C94H134N18O20 — CID 174075401

About N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 174075401) has the molecular formula C94H134N18O20 and a molecular weight of 1836.21 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 174075401
• Molecular Formula: C94H134N18O20
• Molecular Weight: 1836.21 g/mol
• Exact Mass: 1835.00
• IUPAC Name: N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)N2CCc3nc(N4CCN(c5ncc(C(=O)NCCOCCOCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C94H134N18O20/c1-57-18-12-11-13-19-58(2)75(123-8)49-68-24-21-63(7)94(122,132-68)85(118)89(120)111-31-16-14-20-71(111)90(121)130-76(60(4)46-64-22-25-72(113)77(47-64)124-9)50-73(114)59(3)45-62(6)83(117)84(125-10)81(61(5)44-57)107-129-55-79(116)110-33-27-69-67(54-110)53-101-93(105-69)109-36-34-108(35-37-109)92-99-51-66(52-100-92)88(119)98-30-39-127-41-43-128-42-40-126-38-28-78(115)97-29-15-17-32-112-87-80(86(95)102-56-103-87)82(106-112)65-23-26-74-70(48-65)104-91(96)131-74/h11-13,18-19,23,26,45,48,51-53,56-57,59-61,63-64,68,71-73,75-77,83-84,113-114,117,122H,14-17,20-22,24-25,27-44,46-47,49-50,54-55H2,1-10H3,(H2,96,104)(H,97,115)(H,98,119)(H2,95,102,103)/b13-11?,18-12-,58-19?,62-45-,107-81?/t57-,59-,60-,61-,63-,64+,68+,71+,72?,73-,75+,76+,77-,83-,84+,94-/m1/s1
• InChIKey: BQPVEAOTMIGTNG-MVEJEWCKSA-N
• XLogP: 7.15
• TPSA: 489.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.21
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 174075401) is N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CCC(O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=NOCC(=O)N2CCc3nc(N4CCN(c5ncc(C(=O)NCCOCCOCCOCCC(=O)NCCCCn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)cn5)CC4)ncc3C2)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is BQPVEAOTMIGTNG-MVEJEWCKSA-N. The full InChI is InChI=1S/C94H134N18O20/c1-57-18-12-11-13-19-58(2)75(123-8)49-68-24-21-63(7)94(122,132-68)85(118)89(120)111-31-16-14-20-71(111)90(121)130-76(60(4)46-64-22-25-72(113)77(47-64)124-9)50-73(114)59(3)45-62(6)83(117)84(125-10)81(61(5)44-57)107-129-55-79(116)110-33-27-69-67(54-110)53-101-93(105-69)109-36-34-108(35-37-109)92-99-51-66(52-100-92)88(119)98-30-39-127-41-43-128-42-40-126-38-28-78(115)97-29-15-17-32-112-87-80(86(95)102-56-103-87)82(106-112)65-23-26-74-70(48-65)104-91(96)131-74/h11-13,18-19,23,26,45,48,51-53,56-57,59-61,63-64,68,71-73,75-77,83-84,113-114,117,122H,14-17,20-22,24-25,27-44,46-47,49-50,54-55H2,1-10H3,(H2,96,104)(H,97,115)(H,98,119)(H2,95,102,103)/b13-11?,18-12-,58-19?,62-45-,107-81?/t57-,59-,60-,61-,63-,64+,68+,71+,72?,73-,75+,76+,77-,83-,84+,94-/m1/s1.

What are the key properties of N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1836.21 g/mol, XLogP of 7.15, 30 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[6-[2-[[(1R,9S,12S,14R,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,14,18-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino]oxyacetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 174075401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).