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

C26H24F2N8O3S — CID 118961124

IUPAC(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C26H24F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17H,8,10-11H2,1-3H3,(H,31,37)/t14-,16?,17?/m0/s1
InChIKeyCVQHMRPOOCQEKI-OOHWJJMZSA-N
MW566.59 g/mol
LogP2.34
Rot. Bonds6

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

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 118961124) has the molecular formula C26H24F2N8O3S and a molecular weight of 566.59 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID118961124
Molecular FormulaC26H24F2N8O3S
Molecular Weight566.59 g/mol
Exact Mass566.17
IUPAC Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C26H24F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17H,8,10-11H2,1-3H3,(H,31,37)/t14-,16?,17?/m0/s1
InChIKeyCVQHMRPOOCQEKI-OOHWJJMZSA-N
XLogP2.34
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 118961124) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is CC#CCn1c(=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)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is CVQHMRPOOCQEKI-OOHWJJMZSA-N. The full InChI is InChI=1S/C26H24F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17H,8,10-11H2,1-3H3,(H,31,37)/t14-,16?,17?/m0/s1.
What are the key properties of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 566.59 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 118961124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).