2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one

C31H38N8O2 — CID 134444853

IUPAC2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(-c3ccccc3)c(=O)n(CC3CCCN(C)C3)c2n1
InChIInChI=1S/C31H38N8O2/c1-36-14-16-38(17-15-36)24-11-12-25(27(18-24)41-3)34-31-32-19-26-29(35-31)39(21-22-8-7-13-37(2)20-22)30(40)28(33-26)23-9-5-4-6-10-23/h4-6,9-12,18-19,22H,7-8,13-17,20-21H2,1-3H3,(H,32,34,35)
InChIKeyQQBSBDDRAXIIHS-UHFFFAOYSA-N
MW554.70 g/mol
LogP3.70
Rot. Bonds7

About 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one

2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one (PubChem CID 134444853) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one
PubChem CID134444853
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(-c3ccccc3)c(=O)n(CC3CCCN(C)C3)c2n1
InChIInChI=1S/C31H38N8O2/c1-36-14-16-38(17-15-36)24-11-12-25(27(18-24)41-3)34-31-32-19-26-29(35-31)39(21-22-8-7-13-37(2)20-22)30(40)28(33-26)23-9-5-4-6-10-23/h4-6,9-12,18-19,22H,7-8,13-17,20-21H2,1-3H3,(H,32,34,35)
InChIKeyQQBSBDDRAXIIHS-UHFFFAOYSA-N
XLogP3.70
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one
CID 145360621
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]-6-phenylpteridin-7-one
CID 3233418
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46844030
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 175128547
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
8-methyl-2-(4-methylpiperazin-1-yl)-6-phenylpteridin-7-one
CID 3234627
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712884
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 168990717

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one?
The IUPAC name of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one (CID 134444853) is 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one.
What is the SMILES notation for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one?
The canonical SMILES for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(-c3ccccc3)c(=O)n(CC3CCCN(C)C3)c2n1.
What is the InChIKey of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one?
The InChIKey is QQBSBDDRAXIIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-36-14-16-38(17-15-36)24-11-12-25(27(18-24)41-3)34-31-32-19-26-29(35-31)39(21-22-8-7-13-37(2)20-22)30(40)28(33-26)23-9-5-4-6-10-23/h4-6,9-12,18-19,22H,7-8,13-17,20-21H2,1-3H3,(H,32,34,35).
What are the key properties of 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one?
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one has a molecular weight of 554.70 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methylpiperidin-3-yl)methyl]-6-phenylpteridin-7-one is sourced from PubChem (CID 134444853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).