[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone

C24H35FN6O — CID 140573403

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC(F)C(C)C3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H35FN6O/c1-15-11-17(6-7-19(15)25)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-18(26)14-29/h12-13,15,17-19,21H,3-11,14,26H2,1-2H3/t15?,17?,18-,19?,21-/m0/s1
InChIKeyMXLRPTXXMJFFEX-LOTFSCBYSA-N
MW442.58 g/mol
LogP3.40
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone (PubChem CID 140573403) has the molecular formula C24H35FN6O and a molecular weight of 442.58 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone
PubChem CID140573403
Molecular FormulaC24H35FN6O
Molecular Weight442.58 g/mol
Exact Mass442.29
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC(F)C(C)C3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C24H35FN6O/c1-15-11-17(6-7-19(15)25)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-18(26)14-29/h12-13,15,17-19,21H,3-11,14,26H2,1-2H3/t15?,17?,18-,19?,21-/m0/s1
InChIKeyMXLRPTXXMJFFEX-LOTFSCBYSA-N
XLogP3.40
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
(2S,3S)-3-(4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
CID 11505454
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium
CID 24916986
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one
CID 90654731
(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 90654736
Cyclohexyl-[3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 110214032
2-(4-fluorophenyl)-N-methyl-2-[(5-methyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]acetamide
CID 168277952
N-[(3R,5S)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970905
N-[(3R,5R)-5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970906
N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]cyclohexanecarboxamide
CID 118537209

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone (CID 140573403) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3CCC(F)C(C)C3)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone?
The InChIKey is MXLRPTXXMJFFEX-LOTFSCBYSA-N. The full InChI is InChI=1S/C24H35FN6O/c1-15-11-17(6-7-19(15)25)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-18(26)14-29/h12-13,15,17-19,21H,3-11,14,26H2,1-2H3/t15?,17?,18-,19?,21-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone has a molecular weight of 442.58 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylcyclohexyl)methanone is sourced from PubChem (CID 140573403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).