(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide

C25H25N9O3S — CID 118960991

IUPAC(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H25N9O3S/c1-4-5-6-33-23(36)19-20(31(3)25(33)37)28-13-34(19)14(2)21(35)29-18-12-38-22(30-18)17-8-26-24(27-9-17)32-10-15-7-16(15)11-32/h8-9,12-16H,6-7,10-11H2,1-3H3,(H,29,35)/t14-,15?,16?/m0/s1
InChIKeyIJPKZYJDZLPYGH-FHERZECASA-N
MW531.60 g/mol
LogP1.49
Rot. Bonds6

About (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 118960991) has the molecular formula C25H25N9O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID118960991
Molecular FormulaC25H25N9O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H25N9O3S/c1-4-5-6-33-23(36)19-20(31(3)25(33)37)28-13-34(19)14(2)21(35)29-18-12-38-22(30-18)17-8-26-24(27-9-17)32-10-15-7-16(15)11-32/h8-9,12-16H,6-7,10-11H2,1-3H3,(H,29,35)/t14-,15?,16?/m0/s1
InChIKeyIJPKZYJDZLPYGH-FHERZECASA-N
XLogP1.49
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide (CID 118960991) is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide is CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is IJPKZYJDZLPYGH-FHERZECASA-N. The full InChI is InChI=1S/C25H25N9O3S/c1-4-5-6-33-23(36)19-20(31(3)25(33)37)28-13-34(19)14(2)21(35)29-18-12-38-22(30-18)17-8-26-24(27-9-17)32-10-15-7-16(15)11-32/h8-9,12-16H,6-7,10-11H2,1-3H3,(H,29,35)/t14-,15?,16?/m0/s1.
What are the key properties of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide?
(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 531.60 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 118960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).