[(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

C21H28N8O — CID 58029381

IUPAC[(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
SMILESCc1cnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)[nH]1
InChIInChI=1S/C21H28N8O/c1-13-11-29-18(25-20(13)27-8-6-15(22)12-27)9-16(26-29)17-5-3-4-7-28(17)21(30)19-23-10-14(2)24-19/h9-11,15,17H,3-8,12,22H2,1-2H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyYQGTWMJIFXZFAZ-RDJZCZTQSA-N
MW408.51 g/mol
LogP1.97
Rot. Bonds3

About [(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

[(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 (PubChem CID 58029381) has the molecular formula C21H28N8O and a molecular weight of 408.51 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]-(5-methyl-1H-imidazol-2-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]-(5-methyl-1H-imidazol-2-yl)methanone
PubChem CID58029381
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name[(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
SMILESCc1cnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)[nH]1
InChIInChI=1S/C21H28N8O/c1-13-11-29-18(25-20(13)27-8-6-15(22)12-27)9-16(26-29)17-5-3-4-7-28(17)21(30)19-23-10-14(2)24-19/h9-11,15,17H,3-8,12,22H2,1-2H3,(H,23,24)/t15-,17-/m0/s1
InChIKeyYQGTWMJIFXZFAZ-RDJZCZTQSA-N
XLogP1.97
TPSA108.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-(5-methyl-1H-imidazol-2-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]-(5-methyl-1H-imidazol-2-yl)methanone (CID 58029381) is [(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.
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]-(5-methyl-1H-imidazol-2-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]-(5-methyl-1H-imidazol-2-yl)methanone is Cc1cnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)[nH]1.
What is the InChIKey of [(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?
The InChIKey is YQGTWMJIFXZFAZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H28N8O/c1-13-11-29-18(25-20(13)27-8-6-15(22)12-27)9-16(26-29)17-5-3-4-7-28(17)21(30)19-23-10-14(2)24-19/h9-11,15,17H,3-8,12,22H2,1-2H3,(H,23,24)/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]-(5-methyl-1H-imidazol-2-yl)methanone?
[(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 has a molecular weight of 408.51 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(5-methyl-1H-imidazol-2-yl)methanone is sourced from PubChem (CID 58029381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).