N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine

C32H36FN7 — CID 175202506

IUPACN-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine
SMILESCC1CCC([C@H](Nc2nccc3nccn23)c2nc3c(F)c(C4CCN(Cc5ccccc5)C4)ccc3[nH]2)CC1
InChIInChI=1S/C32H36FN7/c1-21-7-9-23(10-8-21)29(38-32-35-15-13-27-34-16-18-40(27)32)31-36-26-12-11-25(28(33)30(26)37-31)24-14-17-39(20-24)19-22-5-3-2-4-6-22/h2-6,11-13,15-16,18,21,23-24,29H,7-10,14,17,19-20H2,1H3,(H,35,38)(H,36,37)/t21?,23?,24?,29-/m0/s1
InChIKeyROHLBZGCJQYTJR-HIFUQCDISA-N
MW537.69 g/mol
LogP6.71
Rot. Bonds7

About N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine

N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine (PubChem CID 175202506) has the molecular formula C32H36FN7 and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine
PubChem CID175202506
Molecular FormulaC32H36FN7
Molecular Weight537.69 g/mol
Exact Mass537.30
IUPAC NameN-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine
SMILESCC1CCC([C@H](Nc2nccc3nccn23)c2nc3c(F)c(C4CCN(Cc5ccccc5)C4)ccc3[nH]2)CC1
InChIInChI=1S/C32H36FN7/c1-21-7-9-23(10-8-21)29(38-32-35-15-13-27-34-16-18-40(27)32)31-36-26-12-11-25(28(33)30(26)37-31)24-14-17-39(20-24)19-22-5-3-2-4-6-22/h2-6,11-13,15-16,18,21,23-24,29H,7-10,14,17,19-20H2,1H3,(H,35,38)(H,36,37)/t21?,23?,24?,29-/m0/s1
InChIKeyROHLBZGCJQYTJR-HIFUQCDISA-N
XLogP6.71
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine with MolForge

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Related Compounds

N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67344920
2-(1-benzylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine
CID 141272197
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
7-(1-benzylpiperidin-4-yl)-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine
CID 54418391
1-benzyl-3-(imidazo[1,2-a]pyridin-5-ylmethylamino)pyrrolidin-2-one
CID 154745464
1-benzyl-N-(4-methylcyclohexyl)pyrrolidin-3-amine
CID 43085353
3-[7-(1-benzylpyrrolidin-3-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
CID 163258242
4-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]pyridine
CID 95871341
N-[(1-benzylpiperidin-4-yl)-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 19772041
N-[(3R)-1-benzylpyrrolidin-3-yl]isoquinoline-1-carboxamide
CID 95254725
N-[(1-benzylimidazol-2-yl)methyl]-1-cyclopropyl-1-(4-fluorophenyl)methanamine
CID 71931133
3-[(3R)-1-benzylpiperidin-3-yl]-2H-pyrazolo[3,4-b]pyrazine
CID 95853465

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine?
The IUPAC name of N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine (CID 175202506) is N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine?
The canonical SMILES for N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine is CC1CCC([C@H](Nc2nccc3nccn23)c2nc3c(F)c(C4CCN(Cc5ccccc5)C4)ccc3[nH]2)CC1.
What is the InChIKey of N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine?
The InChIKey is ROHLBZGCJQYTJR-HIFUQCDISA-N. The full InChI is InChI=1S/C32H36FN7/c1-21-7-9-23(10-8-21)29(38-32-35-15-13-27-34-16-18-40(27)32)31-36-26-12-11-25(28(33)30(26)37-31)24-14-17-39(20-24)19-22-5-3-2-4-6-22/h2-6,11-13,15-16,18,21,23-24,29H,7-10,14,17,19-20H2,1H3,(H,35,38)(H,36,37)/t21?,23?,24?,29-/m0/s1.
What are the key properties of N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine?
N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine has a molecular weight of 537.69 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-(1-benzylpyrrolidin-3-yl)-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]imidazo[1,2-c]pyrimidin-5-amine is sourced from PubChem (CID 175202506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).