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

C27H27F2N7O3S — CID 130467870

IUPAC(2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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)C1O
InChIInChI=1S/C27H27F2N7O3S/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/h6-7,11-14,16-18,26,39H,8-10H2,1-3H3,(H,32,37)/t14-,16?,17?,18?,26?/m0/s1
InChIKeyKIHHVTVLDXNTEX-GXGQFIBPSA-N
MW567.62 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 130467870) has the molecular formula C27H27F2N7O3S and a molecular weight of 567.62 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID130467870
Molecular FormulaC27H27F2N7O3S
Molecular Weight567.62 g/mol
Exact Mass567.19
IUPAC Name(2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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)C1O
InChIInChI=1S/C27H27F2N7O3S/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/h6-7,11-14,16-18,26,39H,8-10H2,1-3H3,(H,32,37)/t14-,16?,17?,18?,26?/m0/s1
InChIKeyKIHHVTVLDXNTEX-GXGQFIBPSA-N
XLogP3.55
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-7-yl)-N-[2-[6-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 130467870) is (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-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)C1O.
What is the InChIKey of (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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 KIHHVTVLDXNTEX-GXGQFIBPSA-N. The full InChI is InChI=1S/C27H27F2N7O3S/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/h6-7,11-14,16-18,26,39H,8-10H2,1-3H3,(H,32,37)/t14-,16?,17?,18?,26?/m0/s1.
What are the key properties of (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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-2-hydroxy-3-methyl-6-oxo-2H-purin-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 567.62 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-but-2-ynyl-2-hydroxy-3-methyl-6-oxo-2H-purin-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 130467870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).