4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine

C30H40N8 — CID 144944033

IUPAC4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine
SMILES[H]/N=C(\c1ccc(N2CCNCC2)nc1)c1cnc(NCCCc2ccccc2)nc1NCC1CCCCC1
InChIInChI=1S/C30H40N8/c31-28(25-13-14-27(34-21-25)38-18-16-32-17-19-38)26-22-36-30(33-15-7-12-23-8-3-1-4-9-23)37-29(26)35-20-24-10-5-2-6-11-24/h1,3-4,8-9,13-14,21-22,24,31-32H,2,5-7,10-12,15-20H2,(H2,33,35,36,37)/b31-28+
InChIKeyQSOJSABEELUHAC-CCFHIKDMSA-N
MW512.71 g/mol
LogP4.73
Rot. Bonds11

About 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine

4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine (PubChem CID 144944033) has the molecular formula C30H40N8 and a molecular weight of 512.71 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine
PubChem CID144944033
Molecular FormulaC30H40N8
Molecular Weight512.71 g/mol
Exact Mass512.34
IUPAC Name4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine
SMILES[H]/N=C(\c1ccc(N2CCNCC2)nc1)c1cnc(NCCCc2ccccc2)nc1NCC1CCCCC1
InChIInChI=1S/C30H40N8/c31-28(25-13-14-27(34-21-25)38-18-16-32-17-19-38)26-22-36-30(33-15-7-12-23-8-3-1-4-9-23)37-29(26)35-20-24-10-5-2-6-11-24/h1,3-4,8-9,13-14,21-22,24,31-32H,2,5-7,10-12,15-20H2,(H2,33,35,36,37)/b31-28+
InChIKeyQSOJSABEELUHAC-CCFHIKDMSA-N
XLogP4.73
TPSA101.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenecarboximidoyl)-4-N-(cyclohexylmethyl)-2-N-methylpyrimidine-2,4-diamine
CID 144944091
1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 144944070
2-[2-(cyclohexen-1-yl)ethylamino]-4-(cyclohexylmethylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488985
N-(3-phenylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898736
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
6-(azepan-1-yl)-N-methyl-N-(4-phenylbutyl)pyridine-3-carboxamide
CID 112837376
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742685
2-N-butyl-4-N-(piperidin-4-ylmethyl)-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 72792975
N-(2-aminoethyl)-6-(azepan-1-yl)-N-(2-phenylethyl)pyridine-3-carboxamide;dihydrochloride
CID 120884645

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine (CID 144944033) is 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine is [H]/N=C(\c1ccc(N2CCNCC2)nc1)c1cnc(NCCCc2ccccc2)nc1NCC1CCCCC1.
What is the InChIKey of 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine?
The InChIKey is QSOJSABEELUHAC-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H40N8/c31-28(25-13-14-27(34-21-25)38-18-16-32-17-19-38)26-22-36-30(33-15-7-12-23-8-3-1-4-9-23)37-29(26)35-20-24-10-5-2-6-11-24/h1,3-4,8-9,13-14,21-22,24,31-32H,2,5-7,10-12,15-20H2,(H2,33,35,36,37)/b31-28+.
What are the key properties of 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine?
4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine has a molecular weight of 512.71 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).