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

C35H33ClN6O3 — CID 54760360

IUPAC6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1
InChIInChI=1S/C35H33ClN6O3/c1-35(2)31(30(43)26-9-5-7-11-29(26)45-35)42-32-22(20-27(33(42)44)25-8-4-6-10-28(25)36)21-37-34(39-32)38-23-12-14-24(15-13-23)41-18-16-40(3)17-19-41/h4-15,20-21,31H,16-19H2,1-3H3,(H,37,38,39)
InChIKeyURZBWKBRNHHTII-UHFFFAOYSA-N
MW621.14 g/mol
LogP6.20
Rot. Bonds5

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

6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54760360) has the molecular formula C35H33ClN6O3 and a molecular weight of 621.14 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54760360
Molecular FormulaC35H33ClN6O3
Molecular Weight621.14 g/mol
Exact Mass620.23
IUPAC Name6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1
InChIInChI=1S/C35H33ClN6O3/c1-35(2)31(30(43)26-9-5-7-11-29(26)45-35)42-32-22(20-27(33(42)44)25-8-4-6-10-28(25)36)21-37-34(39-32)38-23-12-14-24(15-13-23)41-18-16-40(3)17-19-41/h4-15,20-21,31H,16-19H2,1-3H3,(H,37,38,39)
InChIKeyURZBWKBRNHHTII-UHFFFAOYSA-N
XLogP6.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 56.20
H-Bond Donors ≤ 51
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-[4-(4-methylpiperazin-1-yl)anilino]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-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54760360) is 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]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-[4-(4-methylpiperazin-1-yl)anilino]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-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1.
What is the InChIKey of 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is URZBWKBRNHHTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN6O3/c1-35(2)31(30(43)26-9-5-7-11-29(26)45-35)42-32-22(20-27(33(42)44)25-8-4-6-10-28(25)36)21-37-34(39-32)38-23-12-14-24(15-13-23)41-18-16-40(3)17-19-41/h4-15,20-21,31H,16-19H2,1-3H3,(H,37,38,39).
What are the key properties of 6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 621.14 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 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-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54760360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).