2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid

C47H47F4N19O7 — CID 159255347

About 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid

2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid (PubChem CID 159255347) has the molecular formula C47H47F4N19O7 and a molecular weight of 1066.01 g/mol. Its IUPAC name is 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
• PubChem CID: 159255347
• Molecular Formula: C47H47F4N19O7
• Molecular Weight: 1066.01 g/mol
• Exact Mass: 1065.38
• IUPAC Name: 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
• SMILES: C[C@@H](C(=O)Nc1ccnc(-c2cnc(C3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C.Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1
• InChI: InChI=1S/C24H23F2N9O3.C13H12F2N6.C10H12N4O4/c1-11(35-10-30-20-17(35)22(37)34(3)23(38)33(20)2)21(36)32-16-4-5-27-19(31-16)13-8-28-18(29-9-13)12-6-14-15(7-12)24(14,25)26;14-13(15)8-5-21(6-9(8)13)12-18-3-7(4-19-12)11-17-2-1-10(16)20-11;1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-5,8-12,14-15H,6-7H2,1-3H3,(H,27,31,32,36);1-4,8-9H,5-6H2,(H2,16,17,20);4-5H,1-3H3,(H,16,17)/t11-,12?,14?,15?;;5-/m0.0/s1
• InChIKey: KVVAMGQCOQABBZ-NCODOYDESA-N
• XLogP: 1.94
• TPSA: 322.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.01
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?

The IUPAC name of 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid (CID 159255347) is 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid.

What is the SMILES notation for 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?

The canonical SMILES for 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid is C[C@@H](C(=O)Nc1ccnc(-c2cnc(C3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.C[C@@H](C(=O)O)n1cnc2c1c(=O)n(C)c(=O)n2C.Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.

What is the InChIKey of 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?

The InChIKey is KVVAMGQCOQABBZ-NCODOYDESA-N. The full InChI is InChI=1S/C24H23F2N9O3.C13H12F2N6.C10H12N4O4/c1-11(35-10-30-20-17(35)22(37)34(3)23(38)33(20)2)21(36)32-16-4-5-27-19(31-16)13-8-28-18(29-9-13)12-6-14-15(7-12)24(14,25)26;14-13(15)8-5-21(6-9(8)13)12-18-3-7(4-19-12)11-17-2-1-10(16)20-11;1-5(9(16)17)14-4-11-7-6(14)8(15)13(3)10(18)12(7)2/h4-5,8-12,14-15H,6-7H2,1-3H3,(H,27,31,32,36);1-4,8-9H,5-6H2,(H2,16,17,20);4-5H,1-3H3,(H,16,17)/t11-,12?,14?,15?;;5-/m0.0/s1.

What are the key properties of 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?

2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid has a molecular weight of 1066.01 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid is sourced from PubChem (CID 159255347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).