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

C27H25F2N7O3S — CID 130464462

IUPAC(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(C4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H25F2N7O3S/c1-4-5-8-35-25(38)21-22(34(3)26(35)39)31-13-36(21)14(2)23(37)32-20-12-40-24(33-20)15-6-7-19(30-11-15)16-9-17-18(10-16)27(17,28)29/h6-7,11-14,16-18H,8-10H2,1-3H3,(H,32,37)/t14-,16?,17?,18?/m0/s1
InChIKeyYJWDDFNNUQFFFL-BMWKDGKBSA-N
MW565.61 g/mol
LogP3.40
Rot. Bonds6

About (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 130464462) has the molecular formula C27H25F2N7O3S and a molecular weight of 565.61 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-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID130464462
Molecular FormulaC27H25F2N7O3S
Molecular Weight565.61 g/mol
Exact Mass565.17
IUPAC Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(C4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H25F2N7O3S/c1-4-5-8-35-25(38)21-22(34(3)26(35)39)31-13-36(21)14(2)23(37)32-20-12-40-24(33-20)15-6-7-19(30-11-15)16-9-17-18(10-16)27(17,28)29/h6-7,11-14,16-18H,8-10H2,1-3H3,(H,32,37)/t14-,16?,17?,18?/m0/s1
InChIKeyYJWDDFNNUQFFFL-BMWKDGKBSA-N
XLogP3.40
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 130464462) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is CC#CCn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(C4CC5C(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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is YJWDDFNNUQFFFL-BMWKDGKBSA-N. The full InChI is InChI=1S/C27H25F2N7O3S/c1-4-5-8-35-25(38)21-22(34(3)26(35)39)31-13-36(21)14(2)23(37)32-20-12-40-24(33-20)15-6-7-19(30-11-15)16-9-17-18(10-16)27(17,28)29/h6-7,11-14,16-18H,8-10H2,1-3H3,(H,32,37)/t14-,16?,17?,18?/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-bicyclo[3.1.0]hexanyl)-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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 565.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 130464462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).