(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

C27H27F2N9O4 — CID 118961010

IUPAC(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H27F2N9O4/c1-4-16(39)10-37-24(41)21-22(35(3)26(37)42)32-13-38(21)14(2)23(40)34-20-7-5-6-19(33-20)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,28)29/h5-9,13-14,17-18H,4,10-12H2,1-3H3,(H,33,34,40)/t14-,17?,18?/m0/s1
InChIKeyPXKKQBVIUIPCPW-NNGSBXSVSA-N
MW579.57 g/mol
LogP1.63
Rot. Bonds8

About (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide

(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (PubChem CID 118961010) has the molecular formula C27H27F2N9O4 and a molecular weight of 579.57 g/mol. Its IUPAC name is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
PubChem CID118961010
Molecular FormulaC27H27F2N9O4
Molecular Weight579.57 g/mol
Exact Mass579.22
IUPAC Name(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H27F2N9O4/c1-4-16(39)10-37-24(41)21-22(35(3)26(37)42)32-13-38(21)14(2)23(40)34-20-7-5-6-19(33-20)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,28)29/h5-9,13-14,17-18H,4,10-12H2,1-3H3,(H,33,34,40)/t14-,17?,18?/m0/s1
InChIKeyPXKKQBVIUIPCPW-NNGSBXSVSA-N
XLogP1.63
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (CID 118961010) is (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The InChIKey is PXKKQBVIUIPCPW-NNGSBXSVSA-N. The full InChI is InChI=1S/C27H27F2N9O4/c1-4-16(39)10-37-24(41)21-22(35(3)26(37)42)32-13-38(21)14(2)23(40)34-20-7-5-6-19(33-20)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,28)29/h5-9,13-14,17-18H,4,10-12H2,1-3H3,(H,33,34,40)/t14-,17?,18?/m0/s1.
What are the key properties of (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide has a molecular weight of 579.57 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is sourced from PubChem (CID 118961010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).