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

C25H25ClN6O2 — CID 169085677

IUPAC7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
SMILESCOc1cccc(Cl)c1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1=O
InChIInChI=1S/C25H25ClN6O2/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)28-25-27-16-17-10-11-32(24(33)22(17)29-25)23-20(26)4-3-5-21(23)34-2/h3-11,16H,12-15H2,1-2H3,(H,27,28,29)
InChIKeyIOSZAAWEBUBAIQ-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.94
Rot. Bonds5

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

7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one (PubChem CID 169085677) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
PubChem CID169085677
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
SMILESCOc1cccc(Cl)c1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1=O
InChIInChI=1S/C25H25ClN6O2/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)28-25-27-16-17-10-11-32(24(33)22(17)29-25)23-20(26)4-3-5-21(23)34-2/h3-11,16H,12-15H2,1-2H3,(H,27,28,29)
InChIKeyIOSZAAWEBUBAIQ-UHFFFAOYSA-N
XLogP3.94
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.94
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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Related Compounds

6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
CID 71224299
6-(2,6-dichlorophenyl)-8-[6-[2-(2,6-dichlorophenyl)hydrazinyl]-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224488
6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724472
3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521494
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232733
7-(3-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171352413
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]oxycyclohexyl]acetamide
CID 169158157
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one
CID 71224563

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one (CID 169085677) is 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one is COc1cccc(Cl)c1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1=O.
What is the InChIKey of 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is IOSZAAWEBUBAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-30-12-14-31(15-13-30)19-8-6-18(7-9-19)28-25-27-16-17-10-11-32(24(33)22(17)29-25)23-20(26)4-3-5-21(23)34-2/h3-11,16H,12-15H2,1-2H3,(H,27,28,29).
What are the key properties of 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one?
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 476.97 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 169085677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).