6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C32H28ClFN6O2 — CID 54761113

IUPAC6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C1COc2ccccc2C1
InChIInChI=1S/C32H28ClFN6O2/c33-26-7-3-2-6-24(26)25-16-21-18-36-32(37-22-9-10-28(27(34)17-22)39-13-11-35-12-14-39)38-30(21)40(31(25)41)23-15-20-5-1-4-8-29(20)42-19-23/h1-10,16-18,23,35H,11-15,19H2,(H,36,37,38)
InChIKeyPVOBGGHTGZKLMR-UHFFFAOYSA-N
MW583.07 g/mol
LogP5.58
Rot. Bonds5

About 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761113) has the molecular formula C32H28ClFN6O2 and a molecular weight of 583.07 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID54761113
Molecular FormulaC32H28ClFN6O2
Molecular Weight583.07 g/mol
Exact Mass582.19
IUPAC Name6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C1COc2ccccc2C1
InChIInChI=1S/C32H28ClFN6O2/c33-26-7-3-2-6-24(26)25-16-21-18-36-32(37-22-9-10-28(27(34)17-22)39-13-11-35-12-14-39)38-30(21)40(31(25)41)23-15-20-5-1-4-8-29(20)42-19-23/h1-10,16-18,23,35H,11-15,19H2,(H,36,37,38)
InChIKeyPVOBGGHTGZKLMR-UHFFFAOYSA-N
XLogP5.58
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54761113) is 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C1COc2ccccc2C1.
What is the InChIKey of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PVOBGGHTGZKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN6O2/c33-26-7-3-2-6-24(26)25-16-21-18-36-32(37-22-9-10-28(27(34)17-22)39-13-11-35-12-14-39)38-30(21)40(31(25)41)23-15-20-5-1-4-8-29(20)42-19-23/h1-10,16-18,23,35H,11-15,19H2,(H,36,37,38).
What are the key properties of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 583.07 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).