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

C33H30Cl2N6O2 — CID 54760554

IUPAC6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5Cl)c(=O)n(C5COc6ccccc6C5)c4n3)cc2)CC1
InChIInChI=1S/C33H30Cl2N6O2/c1-39-12-14-40(15-13-39)25-9-7-24(8-10-25)37-33-36-19-22-17-28(27-11-6-23(34)18-29(27)35)32(42)41(31(22)38-33)26-16-21-4-2-3-5-30(21)43-20-26/h2-11,17-19,26H,12-16,20H2,1H3,(H,36,37,38)
InChIKeyMRHCMAHDYINVLW-UHFFFAOYSA-N
MW613.55 g/mol
LogP6.44
Rot. Bonds5

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

6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54760554) has the molecular formula C33H30Cl2N6O2 and a molecular weight of 613.55 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54760554
Molecular FormulaC33H30Cl2N6O2
Molecular Weight613.55 g/mol
Exact Mass612.18
IUPAC Name6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5Cl)c(=O)n(C5COc6ccccc6C5)c4n3)cc2)CC1
InChIInChI=1S/C33H30Cl2N6O2/c1-39-12-14-40(15-13-39)25-9-7-24(8-10-25)37-33-36-19-22-17-28(27-11-6-23(34)18-29(27)35)32(42)41(31(22)38-33)26-16-21-4-2-3-5-30(21)43-20-26/h2-11,17-19,26H,12-16,20H2,1H3,(H,36,37,38)
InChIKeyMRHCMAHDYINVLW-UHFFFAOYSA-N
XLogP6.44
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.55
LogP ≤ 56.44
H-Bond Donors ≤ 51
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-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54760554) is 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(Cl)cc5Cl)c(=O)n(C5COc6ccccc6C5)c4n3)cc2)CC1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MRHCMAHDYINVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N6O2/c1-39-12-14-40(15-13-39)25-9-7-24(8-10-25)37-33-36-19-22-17-28(27-11-6-23(34)18-29(27)35)32(42)41(31(22)38-33)26-16-21-4-2-3-5-30(21)43-20-26/h2-11,17-19,26H,12-16,20H2,1H3,(H,36,37,38).
What are the key properties of 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 613.55 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54760554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).