1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine

C31H39N7O2 — CID 178016273

IUPAC1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
SMILESCC(=O)N1CCN(C)CC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CC2(CCC2)C1
InChIInChI=1S/C24H25N5O.C7H14N2O/c25-21(16-7-9-19(10-8-16)30-18-5-2-1-3-6-18)20-22(26)27-15-28-23(20)29-17-13-24(14-17)11-4-12-24;1-7(10)9-5-3-8(2)4-6-9/h1-3,5-10,15,17,25H,4,11-14H2,(H3,26,27,28,29);3-6H2,1-2H3/b25-21+;
InChIKeyMXVRRBAKKQHLQL-JMFMGIQESA-N
MW541.70 g/mol
LogP4.79
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine

1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine (PubChem CID 178016273) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
PubChem CID178016273
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
SMILESCC(=O)N1CCN(C)CC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CC2(CCC2)C1
InChIInChI=1S/C24H25N5O.C7H14N2O/c25-21(16-7-9-19(10-8-16)30-18-5-2-1-3-6-18)20-22(26)27-15-28-23(20)29-17-13-24(14-17)11-4-12-24;1-7(10)9-5-3-8(2)4-6-9/h1-3,5-10,15,17,25H,4,11-14H2,(H3,26,27,28,29);3-6H2,1-2H3/b25-21+;
InChIKeyMXVRRBAKKQHLQL-JMFMGIQESA-N
XLogP4.79
TPSA120.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016274
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine (CID 178016273) is 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine is CC(=O)N1CCN(C)CC1.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CC2(CCC2)C1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
The InChIKey is MXVRRBAKKQHLQL-JMFMGIQESA-N. The full InChI is InChI=1S/C24H25N5O.C7H14N2O/c25-21(16-7-9-19(10-8-16)30-18-5-2-1-3-6-18)20-22(26)27-15-28-23(20)29-17-13-24(14-17)11-4-12-24;1-7(10)9-5-3-8(2)4-6-9/h1-3,5-10,15,17,25H,4,11-14H2,(H3,26,27,28,29);3-6H2,1-2H3/b25-21+;.
What are the key properties of 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine?
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine has a molecular weight of 541.70 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 178016273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).