1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone

C25H30N8O — CID 138526185

IUPAC1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone
SMILES[H]/N=C(\c1ccc(CN2CCN(C(C)=O)CC2)cc1)c1c(N)ncnc1Nc1ccc(NC)cc1
InChIInChI=1S/C25H30N8O/c1-17(34)33-13-11-32(12-14-33)15-18-3-5-19(6-4-18)23(26)22-24(27)29-16-30-25(22)31-21-9-7-20(28-2)8-10-21/h3-10,16,26,28H,11-15H2,1-2H3,(H3,27,29,30,31)/b26-23+
InChIKeyDKPQRSMIMVAJMQ-WNAAXNPUSA-N
MW458.57 g/mol
LogP2.92
Rot. Bonds7

About 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 138526185) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID138526185
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone
SMILES[H]/N=C(\c1ccc(CN2CCN(C(C)=O)CC2)cc1)c1c(N)ncnc1Nc1ccc(NC)cc1
InChIInChI=1S/C25H30N8O/c1-17(34)33-13-11-32(12-14-33)15-18-3-5-19(6-4-18)23(26)22-24(27)29-16-30-25(22)31-21-9-7-20(28-2)8-10-21/h3-10,16,26,28H,11-15H2,1-2H3,(H3,27,29,30,31)/b26-23+
InChIKeyDKPQRSMIMVAJMQ-WNAAXNPUSA-N
XLogP2.92
TPSA123.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(4-ethylpiperazin-1-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine;formaldehyde;methanamine
CID 145410138
1-[4-[[6-amino-5-[4-(3-morpholin-4-yl-3-oxopropyl)benzenecarboximidoyl]pyrimidin-4-yl]amino]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 138526115
4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145410074
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
4-N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)amino]phenyl]-5-[4-(1-ethylpiperidin-4-yl)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 138526163
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride
CID 172859519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone (CID 138526185) is 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone is [H]/N=C(\c1ccc(CN2CCN(C(C)=O)CC2)cc1)c1c(N)ncnc1Nc1ccc(NC)cc1.
What is the InChIKey of 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is DKPQRSMIMVAJMQ-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H30N8O/c1-17(34)33-13-11-32(12-14-33)15-18-3-5-19(6-4-18)23(26)22-24(27)29-16-30-25(22)31-21-9-7-20(28-2)8-10-21/h3-10,16,26,28H,11-15H2,1-2H3,(H3,27,29,30,31)/b26-23+.
What are the key properties of 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 458.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 138526185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).