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

C25H24Cl2N6O2 — CID 90720494

IUPAC4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)ccc2c(-c3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C25H24Cl2N6O2/c1-31-12-14-32(15-13-31)17-8-6-16(7-9-17)28-25-29-23(22-19(26)4-3-5-20(22)27)18-10-11-21(34)33(35-2)24(18)30-25/h3-11H,12-15H2,1-2H3,(H,28,29,30)
InChIKeyNKGDMNMUFJFHJU-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.32
Rot. Bonds5

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

4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90720494) has the molecular formula C25H24Cl2N6O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90720494
Molecular FormulaC25H24Cl2N6O2
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Name4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)ccc2c(-c3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C25H24Cl2N6O2/c1-31-12-14-32(15-13-31)17-8-6-16(7-9-17)28-25-29-23(22-19(26)4-3-5-20(22)27)18-10-11-21(34)33(35-2)24(18)30-25/h3-11H,12-15H2,1-2H3,(H,28,29,30)
InChIKeyNKGDMNMUFJFHJU-UHFFFAOYSA-N
XLogP4.32
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.32
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 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90720494) is 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is COn1c(=O)ccc2c(-c3c(Cl)cccc3Cl)nc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NKGDMNMUFJFHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O2/c1-31-12-14-32(15-13-31)17-8-6-16(7-9-17)28-25-29-23(22-19(26)4-3-5-20(22)27)18-10-11-21(34)33(35-2)24(18)30-25/h3-11H,12-15H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 511.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-8-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90720494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).