1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H30N8O2 — CID 57341838

IUPAC1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2
InChIInChI=1S/C25H30N8O2/c1-30-9-11-32(12-10-30)19-7-8-21(22(14-19)35-3)28-24-27-15-17-16-31(2)25(34)33(23(17)29-24)20-6-4-5-18(26)13-20/h4-8,13-15H,9-12,16,26H2,1-3H3,(H,27,28,29)
InChIKeyAAFHSECTTHOVFV-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.27
Rot. Bonds5

About 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 57341838) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID57341838
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2
InChIInChI=1S/C25H30N8O2/c1-30-9-11-32(12-10-30)19-7-8-21(22(14-19)35-3)28-24-27-15-17-16-31(2)25(34)33(23(17)29-24)20-6-4-5-18(26)13-20/h4-8,13-15H,9-12,16,26H2,1-3H3,(H,27,28,29)
InChIKeyAAFHSECTTHOVFV-UHFFFAOYSA-N
XLogP3.27
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 57341838) is 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2.
What is the InChIKey of 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is AAFHSECTTHOVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-30-9-11-32(12-10-30)19-7-8-21(22(14-19)35-3)28-24-27-15-17-16-31(2)25(34)33(23(17)29-24)20-6-4-5-18(26)13-20/h4-8,13-15H,9-12,16,26H2,1-3H3,(H,27,28,29).
What are the key properties of 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 57341838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).