6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C33H38FN7O2S — CID 90078784

IUPAC6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCCc1ncsc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21
InChIInChI=1S/C33H38FN7O2S/c1-21-17-40(18-22(2)37-21)29-11-10-26(15-27(29)34)38-33-35-16-25-14-24(9-8-23-6-4-5-7-23)32(42)41(31(25)39-33)19-30-28(12-13-43-3)36-20-44-30/h10-11,14-16,20-23,37H,4-7,12-13,17-19H2,1-3H3,(H,35,38,39)/t21-,22+
InChIKeyZCZLEUKBGGPMCW-SZPZYZBQSA-N
MW615.78 g/mol
LogP5.10
Rot. Bonds8

About 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90078784) has the molecular formula C33H38FN7O2S and a molecular weight of 615.78 g/mol. Its IUPAC name is 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90078784
Molecular FormulaC33H38FN7O2S
Molecular Weight615.78 g/mol
Exact Mass615.28
IUPAC Name6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCCc1ncsc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21
InChIInChI=1S/C33H38FN7O2S/c1-21-17-40(18-22(2)37-21)29-11-10-26(15-27(29)34)38-33-35-16-25-14-24(9-8-23-6-4-5-7-23)32(42)41(31(25)39-33)19-30-28(12-13-43-3)36-20-44-30/h10-11,14-16,20-23,37H,4-7,12-13,17-19H2,1-3H3,(H,35,38,39)/t21-,22+
InChIKeyZCZLEUKBGGPMCW-SZPZYZBQSA-N
XLogP5.10
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 90078784) is 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is COCCc1ncsc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.
What is the InChIKey of 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZCZLEUKBGGPMCW-SZPZYZBQSA-N. The full InChI is InChI=1S/C33H38FN7O2S/c1-21-17-40(18-22(2)37-21)29-11-10-26(15-27(29)34)38-33-35-16-25-14-24(9-8-23-6-4-5-7-23)32(42)41(31(25)39-33)19-30-28(12-13-43-3)36-20-44-30/h10-11,14-16,20-23,37H,4-7,12-13,17-19H2,1-3H3,(H,35,38,39)/t21-,22+.
What are the key properties of 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 615.78 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopentylethynyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[[4-(2-methoxyethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90078784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).