(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide

C25H24F2N8O4S — CID 118961109

IUPAC(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H24F2N8O4S/c1-12(36)7-34-23(38)19-20(32(3)24(34)39)29-11-35(19)13(2)21(37)30-17-10-40-22(31-17)14-4-5-18(28-6-14)33-8-15-16(9-33)25(15,26)27/h4-6,10-11,13,15-16H,7-9H2,1-3H3,(H,30,37)/t13-,15?,16?/m0/s1
InChIKeyYWKRPHSLBJKOAU-JEYLPNPQSA-N
MW570.58 g/mol
LogP1.91
Rot. Bonds7

About (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide

(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (PubChem CID 118961109) has the molecular formula C25H24F2N8O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
PubChem CID118961109
Molecular FormulaC25H24F2N8O4S
Molecular Weight570.58 g/mol
Exact Mass570.16
IUPAC Name(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H24F2N8O4S/c1-12(36)7-34-23(38)19-20(32(3)24(34)39)29-11-35(19)13(2)21(37)30-17-10-40-22(31-17)14-4-5-18(28-6-14)33-8-15-16(9-33)25(15,26)27/h4-6,10-11,13,15-16H,7-9H2,1-3H3,(H,30,37)/t13-,15?,16?/m0/s1
InChIKeyYWKRPHSLBJKOAU-JEYLPNPQSA-N
XLogP1.91
TPSA137.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)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-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (CID 118961109) is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
The InChIKey is YWKRPHSLBJKOAU-JEYLPNPQSA-N. The full InChI is InChI=1S/C25H24F2N8O4S/c1-12(36)7-34-23(38)19-20(32(3)24(34)39)29-11-35(19)13(2)21(37)30-17-10-40-22(31-17)14-4-5-18(28-6-14)33-8-15-16(9-33)25(15,26)27/h4-6,10-11,13,15-16H,7-9H2,1-3H3,(H,30,37)/t13-,15?,16?/m0/s1.
What are the key properties of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide?
(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide has a molecular weight of 570.58 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 118961109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).