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

C39H38F2N6O2 — CID 90078796

IUPAC8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ccccc5C5CCCC5)c4n3)cc2F)C[C@H](C)N1
InChIInChI=1S/C39H38F2N6O2/c1-25-22-46(23-26(2)43-25)35-16-15-31(20-34(35)41)44-39-42-21-30-19-28(17-18-49-36-14-8-7-13-33(36)40)38(48)47(37(30)45-39)24-29-11-5-6-12-32(29)27-9-3-4-10-27/h5-8,11-16,19-21,25-27,43H,3-4,9-10,22-24H2,1-2H3,(H,42,44,45)/t25-,26+
InChIKeyLZQZHYCAWHJPMT-WMPKNSHKSA-N
MW660.77 g/mol
LogP7.09
Rot. Bonds7

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

8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90078796) has the molecular formula C39H38F2N6O2 and a molecular weight of 660.77 g/mol. Its IUPAC name is 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90078796
Molecular FormulaC39H38F2N6O2
Molecular Weight660.77 g/mol
Exact Mass660.30
IUPAC Name8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ccccc5C5CCCC5)c4n3)cc2F)C[C@H](C)N1
InChIInChI=1S/C39H38F2N6O2/c1-25-22-46(23-26(2)43-25)35-16-15-31(20-34(35)41)44-39-42-21-30-19-28(17-18-49-36-14-8-7-13-33(36)40)38(48)47(37(30)45-39)24-29-11-5-6-12-32(29)27-9-3-4-10-27/h5-8,11-16,19-21,25-27,43H,3-4,9-10,22-24H2,1-2H3,(H,42,44,45)/t25-,26+
InChIKeyLZQZHYCAWHJPMT-WMPKNSHKSA-N
XLogP7.09
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one (CID 90078796) is 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one is C[C@@H]1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ccccc5C5CCCC5)c4n3)cc2F)C[C@H](C)N1.
What is the InChIKey of 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LZQZHYCAWHJPMT-WMPKNSHKSA-N. The full InChI is InChI=1S/C39H38F2N6O2/c1-25-22-46(23-26(2)43-25)35-16-15-31(20-34(35)41)44-39-42-21-30-19-28(17-18-49-36-14-8-7-13-33(36)40)38(48)47(37(30)45-39)24-29-11-5-6-12-32(29)27-9-3-4-10-27/h5-8,11-16,19-21,25-27,43H,3-4,9-10,22-24H2,1-2H3,(H,42,44,45)/t25-,26+.
What are the key properties of 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one?
8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 660.77 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-(2-fluorophenoxy)ethynyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90078796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).