4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H35N7O — CID 66902810

IUPAC4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN(C)CCNc2nccc(N3CCCCCC3)n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H35N7O/c1-20-22(24(33)32(30(20)3)21-11-7-6-8-12-21)19-29(2)18-15-27-25-26-14-13-23(28-25)31-16-9-4-5-10-17-31/h6-8,11-14H,4-5,9-10,15-19H2,1-3H3,(H,26,27,28)
InChIKeyDSLGVAGLCDILHS-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.20
Rot. Bonds8

About 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 66902810) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID66902810
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN(C)CCNc2nccc(N3CCCCCC3)n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H35N7O/c1-20-22(24(33)32(30(20)3)21-11-7-6-8-12-21)19-29(2)18-15-27-25-26-14-13-23(28-25)31-16-9-4-5-10-17-31/h6-8,11-14H,4-5,9-10,15-19H2,1-3H3,(H,26,27,28)
InChIKeyDSLGVAGLCDILHS-UHFFFAOYSA-N
XLogP3.20
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-(furan-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 66903339
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 66903731
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 66903294
N',N'-dimethyl-N-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 112887151
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-cyclohexyl-N'-methylethane-1,2-diamine
CID 90747007
4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112889908
1-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 66903028
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 112887167
N-(2-methylpropyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883334
4-(azepan-1-yl)-N-tert-butylpyrimidin-2-amine
CID 112899807
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 80805920

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 66902810) is 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN(C)CCNc2nccc(N3CCCCCC3)n2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DSLGVAGLCDILHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-20-22(24(33)32(30(20)3)21-11-7-6-8-12-21)19-29(2)18-15-27-25-26-14-13-23(28-25)31-16-9-4-5-10-17-31/h6-8,11-14H,4-5,9-10,15-19H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 449.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 66902810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).