4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide

C45H57F2N9O7 — CID 155354381

About 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide

4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide (PubChem CID 155354381) has the molecular formula C45H57F2N9O7 and a molecular weight of 874.00 g/mol. Its IUPAC name is 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide
• PubChem CID: 155354381
• Molecular Formula: C45H57F2N9O7
• Molecular Weight: 874.00 g/mol
• Exact Mass: 873.43
• IUPAC Name: 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide
• SMILES: C[C@@H]1Cc2ccc(OCCCN)c(c2)-c2cc(cc(OCCCN)c2O)[C@H](N(C)C(=O)CNC(=O)c2c(N)nc(-c3ccc(C(C)(C)C)cc3)nc2C(F)F)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C45H57F2N9O7/c1-24-19-26-9-14-32(62-17-7-15-48)30(20-26)31-21-28(22-33(38(31)58)63-18-8-16-49)37(44(61)53-25(2)42(59)52-24)56(6)34(57)23-51-43(60)35-36(39(46)47)54-41(55-40(35)50)27-10-12-29(13-11-27)45(3,4)5/h9-14,20-22,24-25,37,39,58H,7-8,15-19,23,48-49H2,1-6H3,(H,51,60)(H,52,59)(H,53,61)(H2,50,54,55)/t24-,25+,37+/m1/s1
• InChIKey: BJNGSUADGZTUDT-OBKAHDADSA-N
• XLogP: 4.28
• TPSA: 250.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.00
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide (CID 155354381) is 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide is C[C@@H]1Cc2ccc(OCCCN)c(c2)-c2cc(cc(OCCCN)c2O)[C@H](N(C)C(=O)CNC(=O)c2c(N)nc(-c3ccc(C(C)(C)C)cc3)nc2C(F)F)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide?

The InChIKey is BJNGSUADGZTUDT-OBKAHDADSA-N. The full InChI is InChI=1S/C45H57F2N9O7/c1-24-19-26-9-14-32(62-17-7-15-48)30(20-26)31-21-28(22-33(38(31)58)63-18-8-16-49)37(44(61)53-25(2)42(59)52-24)56(6)34(57)23-51-43(60)35-36(39(46)47)54-41(55-40(35)50)27-10-12-29(13-11-27)45(3,4)5/h9-14,20-22,24-25,37,39,58H,7-8,15-19,23,48-49H2,1-6H3,(H,51,60)(H,52,59)(H,53,61)(H2,50,54,55)/t24-,25+,37+/m1/s1.

What are the key properties of 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide?

4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 874.00 g/mol, XLogP of 4.28, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[(7S,10S,13R)-4,18-bis(3-aminopropoxy)-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155354381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).