4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine

C23H31FN4 — CID 143118429

IUPAC4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine
SMILESCN(c1nccc([C@@H]2CCCN2CCC2CCCCC2)n1)c1ccccc1F
InChIInChI=1S/C23H31FN4/c1-27(21-11-6-5-10-19(21)24)23-25-15-13-20(26-23)22-12-7-16-28(22)17-14-18-8-3-2-4-9-18/h5-6,10-11,13,15,18,22H,2-4,7-9,12,14,16-17H2,1H3/t22-/m0/s1
InChIKeyRHOJRAWSFOUSAB-QFIPXVFZSA-N
MW382.53 g/mol
LogP5.49
Rot. Bonds6

About 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine

4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine (PubChem CID 143118429) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine
PubChem CID143118429
Molecular FormulaC23H31FN4
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine
SMILESCN(c1nccc([C@@H]2CCCN2CCC2CCCCC2)n1)c1ccccc1F
InChIInChI=1S/C23H31FN4/c1-27(21-11-6-5-10-19(21)24)23-25-15-13-20(26-23)22-12-7-16-28(22)17-14-18-8-3-2-4-9-18/h5-6,10-11,13,15,18,22H,2-4,7-9,12,14,16-17H2,1H3/t22-/m0/s1
InChIKeyRHOJRAWSFOUSAB-QFIPXVFZSA-N
XLogP5.49
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515411
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11526136
2-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethanol
CID 110269173
4-[(2S)-1-[(2,6-difluorophenyl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 124953664
4-[(2S)-1-benzylpiperidin-2-yl]-2-methylpyrimidine
CID 95839904
N,N-dimethyl-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 127244833
4-[(2R)-1-(2-phenylethyl)pyrrolidin-2-yl]-N-pyrimidin-2-ylpyrimidin-2-amine
CID 95837499
2-[(2R)-1-[2-(3,5-difluorophenyl)ethyl]piperidin-2-yl]pyridine
CID 29084179
2-methyl-4-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 95839903
(2R)-1-[2-(2-fluorophenoxy)ethyl]-2-(2-methylpyrazol-3-yl)piperidine
CID 100705115
2-[(2-fluorophenyl)methyl]-6-(1-methylpyrrolidin-2-yl)pyridine
CID 110254376
6-[1-[(3-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 110113735

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine (CID 143118429) is 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine is CN(c1nccc([C@@H]2CCCN2CCC2CCCCC2)n1)c1ccccc1F.
What is the InChIKey of 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine?
The InChIKey is RHOJRAWSFOUSAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31FN4/c1-27(21-11-6-5-10-19(21)24)23-25-15-13-20(26-23)22-12-7-16-28(22)17-14-18-8-3-2-4-9-18/h5-6,10-11,13,15,18,22H,2-4,7-9,12,14,16-17H2,1H3/t22-/m0/s1.
What are the key properties of 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine?
4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine has a molecular weight of 382.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]-N-(2-fluorophenyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 143118429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).