4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine

C21H35N5 — CID 66903182

IUPAC4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(N[C@@H]2CCN(CC3CCCCC3)C2)n1
InChIInChI=1S/C21H35N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h10,12,18-19H,1-9,11,13-17H2,(H,22,23,24)/t19-/m1/s1
InChIKeyLUGJHQZQARSHDT-LJQANCHMSA-N
MW357.55 g/mol
LogP3.92
Rot. Bonds5

About 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66903182) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66903182
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(N[C@@H]2CCN(CC3CCCCC3)C2)n1
InChIInChI=1S/C21H35N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h10,12,18-19H,1-9,11,13-17H2,(H,22,23,24)/t19-/m1/s1
InChIKeyLUGJHQZQARSHDT-LJQANCHMSA-N
XLogP3.92
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine 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

4-(azepan-1-yl)-N-[1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086210
1-[2-[[1-(cyclohexylmethyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 70719484
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086379
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
4-(azepan-1-yl)-N-[1-(2,6-dimethylhept-5-enyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903058
4-(azepan-1-yl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
CID 66902865
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
N-cyclohexyl-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112884933
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 66903182) is 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine is c1cc(N2CCCCCC2)nc(N[C@@H]2CCN(CC3CCCCC3)C2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is LUGJHQZQARSHDT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H35N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h10,12,18-19H,1-9,11,13-17H2,(H,22,23,24)/t19-/m1/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 357.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).