N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide

C27H30F2N10O4 — CID 162575210

About N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide

N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide (PubChem CID 162575210) has the molecular formula C27H30F2N10O4 and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide
• PubChem CID: 162575210
• Molecular Formula: C27H30F2N10O4
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide
• SMILES: CCC(=O)Cn1c(=O)c2c(n(C)c1=O)NCN2C1(C(=O)NC2C=CNC(c3cnc(N4CC5C(C4)C5(F)F)nc3)=N2)CC1
• InChI: InChI=1S/C27H30F2N10O4/c1-3-15(40)10-38-22(41)19-21(36(2)25(38)43)33-13-39(19)26(5-6-26)23(42)35-18-4-7-30-20(34-18)14-8-31-24(32-9-14)37-11-16-17(12-37)27(16,28)29/h4,7-9,16-18,33H,3,5-6,10-13H2,1-2H3,(H,30,34)(H,35,42)
• InChIKey: CEZILLLKBKTZJD-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 158.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide (CID 162575210) is N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide is CCC(=O)Cn1c(=O)c2c(n(C)c1=O)NCN2C1(C(=O)NC2C=CNC(c3cnc(N4CC5C(C4)C5(F)F)nc3)=N2)CC1.

What is the InChIKey of N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide?

The InChIKey is CEZILLLKBKTZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N10O4/c1-3-15(40)10-38-22(41)19-21(36(2)25(38)43)33-13-39(19)26(5-6-26)23(42)35-18-4-7-30-20(34-18)14-8-31-24(32-9-14)37-11-16-17(12-37)27(16,28)29/h4,7-9,16-18,33H,3,5-6,10-13H2,1-2H3,(H,30,34)(H,35,42).

What are the key properties of N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide?

N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide has a molecular weight of 596.60 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,4-dihydropyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-8,9-dihydropurin-7-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162575210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).