4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

C28H47N7O2 — CID 45488304

IUPAC4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCCCN2CCCC2=O)c(NCC2CCCCC2)n1
InChIInChI=1S/C28H47N7O2/c1-22-10-5-6-16-34(22)18-9-15-30-28-32-21-24(26(33-28)31-20-23-11-3-2-4-12-23)27(37)29-14-8-19-35-17-7-13-25(35)36/h21-23H,2-20H2,1H3,(H,29,37)(H2,30,31,32,33)
InChIKeyFTVAPGDJRUIYIV-UHFFFAOYSA-N
MW513.73 g/mol
LogP3.89
Rot. Bonds13

About 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 45488304) has the molecular formula C28H47N7O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID45488304
Molecular FormulaC28H47N7O2
Molecular Weight513.73 g/mol
Exact Mass513.38
IUPAC Name4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCCCN2CCCC2=O)c(NCC2CCCCC2)n1
InChIInChI=1S/C28H47N7O2/c1-22-10-5-6-16-34(22)18-9-15-30-28-32-21-24(26(33-28)31-20-23-11-3-2-4-12-23)27(37)29-14-8-19-35-17-7-13-25(35)36/h21-23H,2-20H2,1H3,(H,29,37)(H2,30,31,32,33)
InChIKeyFTVAPGDJRUIYIV-UHFFFAOYSA-N
XLogP3.89
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide
CID 59625541
2-tert-butyl-N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-4-(3-methoxypropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59625209
2-[2-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 162664504
4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488202
4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488300
4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488379
4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488434
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488495
4-(cyclopentylamino)-N-(2-methylpropyl)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488506
2-(3-aminopropylamino)-4-(cyclopentylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488650
4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488715
4-(cyclohexylmethylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488991

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 45488304) is 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is CC1CCCCN1CCCNc1ncc(C(=O)NCCCN2CCCC2=O)c(NCC2CCCCC2)n1.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is FTVAPGDJRUIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O2/c1-22-10-5-6-16-34(22)18-9-15-30-28-32-21-24(26(33-28)31-20-23-11-3-2-4-12-23)27(37)29-14-8-19-35-17-7-13-25(35)36/h21-23H,2-20H2,1H3,(H,29,37)(H2,30,31,32,33).
What are the key properties of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 513.73 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).