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

C27H28Cl2N6O2 — CID 67336048

IUPAC6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(Nc3cccc(N4CCN(C(C)C)CC4)c3)ncnc21
InChIInChI=1S/C27H28Cl2N6O2/c1-17(2)33-10-12-34(13-11-33)19-7-4-6-18(14-19)32-25-21-15-20(24-22(28)8-5-9-23(24)29)27(36)35(37-3)26(21)31-16-30-25/h4-9,14-17H,10-13H2,1-3H3,(H,30,31,32)
InChIKeyFPJFGINNSXYUQD-UHFFFAOYSA-N
MW539.47 g/mol
LogP5.10
Rot. Bonds6

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

6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 67336048) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID67336048
Molecular FormulaC27H28Cl2N6O2
Molecular Weight539.47 g/mol
Exact Mass538.17
IUPAC Name6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(Nc3cccc(N4CCN(C(C)C)CC4)c3)ncnc21
InChIInChI=1S/C27H28Cl2N6O2/c1-17(2)33-10-12-34(13-11-33)19-7-4-6-18(14-19)32-25-21-15-20(24-22(28)8-5-9-23(24)29)27(36)35(37-3)26(21)31-16-30-25/h4-9,14-17H,10-13H2,1-3H3,(H,30,31,32)
InChIKeyFPJFGINNSXYUQD-UHFFFAOYSA-N
XLogP5.10
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 67336048) is 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2c(Nc3cccc(N4CCN(C(C)C)CC4)c3)ncnc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FPJFGINNSXYUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-17(2)33-10-12-34(13-11-33)19-7-4-6-18(14-19)32-25-21-15-20(24-22(28)8-5-9-23(24)29)27(36)35(37-3)26(21)31-16-30-25/h4-9,14-17H,10-13H2,1-3H3,(H,30,31,32).
What are the key properties of 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 539.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methoxy-4-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 67336048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).