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

C21H29N9O — CID 58029470

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3nnn(C)c3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C21H29N9O/c1-13-11-30-18(23-20(13)28-9-7-15(22)12-28)10-16(25-30)17-6-4-5-8-29(17)21(31)19-14(2)27(3)26-24-19/h10-11,15,17H,4-9,12,22H2,1-3H3/t15-,17-/m0/s1
InChIKeyKOLLJQWCHGXXDE-RDJZCZTQSA-N
MW423.53 g/mol
LogP1.38
Rot. Bonds3

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone (PubChem CID 58029470) has the molecular formula C21H29N9O and a molecular weight of 423.53 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]-(1,5-dimethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
PubChem CID58029470
Molecular FormulaC21H29N9O
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3nnn(C)c3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C21H29N9O/c1-13-11-30-18(23-20(13)28-9-7-15(22)12-28)10-16(25-30)17-6-4-5-8-29(17)21(31)19-14(2)27(3)26-24-19/h10-11,15,17H,4-9,12,22H2,1-3H3/t15-,17-/m0/s1
InChIKeyKOLLJQWCHGXXDE-RDJZCZTQSA-N
XLogP1.38
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone with MolForge

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Related Compounds

(1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 118667126
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 58030052
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-difluoro-2-methylphenyl)methanone
CID 123513408
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
[2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 122494587
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5-dimethyl-2H-pyrrol-3-yl)methanone
CID 121297221
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 58029709
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 76668220
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 76668009
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 58029381
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 58029672

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]-(1,5-dimethyltriazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone (CID 58029470) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)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]-(1,5-dimethyltriazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nnn(C)c3C)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]-(1,5-dimethyltriazol-4-yl)methanone?
The InChIKey is KOLLJQWCHGXXDE-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H29N9O/c1-13-11-30-18(23-20(13)28-9-7-15(22)12-28)10-16(25-30)17-6-4-5-8-29(17)21(31)19-14(2)27(3)26-24-19/h10-11,15,17H,4-9,12,22H2,1-3H3/t15-,17-/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]-(1,5-dimethyltriazol-4-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone has a molecular weight of 423.53 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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]-(1,5-dimethyltriazol-4-yl)methanone is sourced from PubChem (CID 58029470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).