N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide

C28H27F2N9O4 — CID 152905544

About N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide

N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide (PubChem CID 152905544) has the molecular formula C28H27F2N9O4 and a molecular weight of 591.58 g/mol. Its IUPAC name is N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide
• PubChem CID: 152905544
• Molecular Formula: C28H27F2N9O4
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.22
• IUPAC Name: N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide
• SMILES: CCC(=O)Cn1c(=O)c2c(ncn2C2(C(=O)Nc3ccnc(-c4ccc(N5CC6C(C5)C6(F)F)nc4)n3)CC2)n(C)c1=O
• InChI: InChI=1S/C28H27F2N9O4/c1-3-16(40)11-38-24(41)21-23(36(2)26(38)43)33-14-39(21)27(7-8-27)25(42)35-19-6-9-31-22(34-19)15-4-5-20(32-10-15)37-12-17-18(13-37)28(17,29)30/h4-6,9-10,14,17-18H,3,7-8,11-13H2,1-2H3,(H,31,34,35,42)
• InChIKey: UGEDMIUHFXULAG-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide (CID 152905544) is N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide is CCC(=O)Cn1c(=O)c2c(ncn2C2(C(=O)Nc3ccnc(-c4ccc(N5CC6C(C5)C6(F)F)nc4)n3)CC2)n(C)c1=O.

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

The InChIKey is UGEDMIUHFXULAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N9O4/c1-3-16(40)11-38-24(41)21-23(36(2)26(38)43)33-14-39(21)27(7-8-27)25(42)35-19-6-9-31-22(34-19)15-4-5-20(32-10-15)37-12-17-18(13-37)28(17,29)30/h4-6,9-10,14,17-18H,3,7-8,11-13H2,1-2H3,(H,31,34,35,42).

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

N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide has a molecular weight of 591.58 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-1-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 152905544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).