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

C27H27FN8O3S — CID 130464553

IUPAC(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6-fluoro-6-methyl-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(C)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H27FN8O3S/c1-5-6-9-35-25(38)21-22(33(4)26(35)39)30-14-36(21)15(2)23(37)31-19-13-40-24(32-19)16-7-8-20(29-10-16)34-11-17-18(12-34)27(17,3)28/h7-8,10,13-15,17-18H,9,11-12H2,1-4H3,(H,31,37)/t15-,17?,18?,27?/m0/s1
InChIKeyUARHAEPJQZXXAO-GLSUOUGBSA-N
MW562.63 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6-fluoro-6-methyl-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-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 130464553) has the molecular formula C27H27FN8O3S and a molecular weight of 562.63 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6-fluoro-6-methyl-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-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID130464553
Molecular FormulaC27H27FN8O3S
Molecular Weight562.63 g/mol
Exact Mass562.19
IUPAC Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6-fluoro-6-methyl-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(C)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H27FN8O3S/c1-5-6-9-35-25(38)21-22(33(4)26(35)39)30-14-36(21)15(2)23(37)31-19-13-40-24(32-19)16-7-8-20(29-10-16)34-11-17-18(12-34)27(17,3)28/h7-8,10,13-15,17-18H,9,11-12H2,1-4H3,(H,31,37)/t15-,17?,18?,27?/m0/s1
InChIKeyUARHAEPJQZXXAO-GLSUOUGBSA-N
XLogP2.43
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 52.43
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-fluoro-6-methyl-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-fluoro-6-methyl-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-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 130464553) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6-fluoro-6-methyl-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-fluoro-6-methyl-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-fluoro-6-methyl-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(C)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-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is UARHAEPJQZXXAO-GLSUOUGBSA-N. The full InChI is InChI=1S/C27H27FN8O3S/c1-5-6-9-35-25(38)21-22(33(4)26(35)39)30-14-36(21)15(2)23(37)31-19-13-40-24(32-19)16-7-8-20(29-10-16)34-11-17-18(12-34)27(17,3)28/h7-8,10,13-15,17-18H,9,11-12H2,1-4H3,(H,31,37)/t15-,17?,18?,27?/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-fluoro-6-methyl-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-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 562.63 g/mol, XLogP of 2.43, 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-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 130464553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).