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

C34H30ClFN6O3 — CID 54761114

IUPAC6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1(C)Oc2ccccc2C(=O)C1n1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C34H30ClFN6O3/c1-34(2)30(29(43)23-8-4-6-10-28(23)45-34)42-31-20(17-24(32(42)44)22-7-3-5-9-25(22)35)19-38-33(40-31)39-21-11-12-27(26(36)18-21)41-15-13-37-14-16-41/h3-12,17-19,30,37H,13-16H2,1-2H3,(H,38,39,40)
InChIKeyUKDGLTDUQVCGJO-UHFFFAOYSA-N
MW625.10 g/mol
LogP6.00
Rot. Bonds5

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

6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761114) has the molecular formula C34H30ClFN6O3 and a molecular weight of 625.10 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID54761114
Molecular FormulaC34H30ClFN6O3
Molecular Weight625.10 g/mol
Exact Mass624.21
IUPAC Name6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1(C)Oc2ccccc2C(=O)C1n1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C34H30ClFN6O3/c1-34(2)30(29(43)23-8-4-6-10-28(23)45-34)42-31-20(17-24(32(42)44)22-7-3-5-9-25(22)35)19-38-33(40-31)39-21-11-12-27(26(36)18-21)41-15-13-37-14-16-41/h3-12,17-19,30,37H,13-16H2,1-2H3,(H,38,39,40)
InChIKeyUKDGLTDUQVCGJO-UHFFFAOYSA-N
XLogP6.00
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.10
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2,2-dimethyl-4-oxo-3H-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-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54761114) is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-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-(2,2-dimethyl-4-oxo-3H-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-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CC1(C)Oc2ccccc2C(=O)C1n1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is UKDGLTDUQVCGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN6O3/c1-34(2)30(29(43)23-8-4-6-10-28(23)45-34)42-31-20(17-24(32(42)44)22-7-3-5-9-25(22)35)19-38-33(40-31)39-21-11-12-27(26(36)18-21)41-15-13-37-14-16-41/h3-12,17-19,30,37H,13-16H2,1-2H3,(H,38,39,40).
What are the key properties of 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 625.10 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).