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

C26H30N8O — CID 56597251

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3-c3ccccc3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H30N8O/c1-17-15-34-23(29-25(17)32-12-10-19(27)16-32)13-21(31-34)22-9-5-6-11-33(22)26(35)20-14-28-30-24(20)18-7-3-2-4-8-18/h2-4,7-8,13-15,19,22H,5-6,9-12,16,27H2,1H3,(H,28,30)/t19-,22-/m0/s1
InChIKeyWKZBPWZJTHRRAI-UGKGYDQZSA-N
MW470.58 g/mol
LogP3.33
Rot. Bonds4

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (PubChem CID 56597251) has the molecular formula C26H30N8O and a molecular weight of 470.58 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]-(5-phenyl-1H-pyrazol-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]-(5-phenyl-1H-pyrazol-4-yl)methanone
PubChem CID56597251
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3-c3ccccc3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H30N8O/c1-17-15-34-23(29-25(17)32-12-10-19(27)16-32)13-21(31-34)22-9-5-6-11-33(22)26(35)20-14-28-30-24(20)18-7-3-2-4-8-18/h2-4,7-8,13-15,19,22H,5-6,9-12,16,27H2,1H3,(H,28,30)/t19-,22-/m0/s1
InChIKeyWKZBPWZJTHRRAI-UGKGYDQZSA-N
XLogP3.33
TPSA108.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.33
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-phenyl-1H-pyrazol-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]-(5-phenyl-1H-pyrazol-4-yl)methanone (CID 56597251) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-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]-(5-phenyl-1H-pyrazol-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]-(5-phenyl-1H-pyrazol-4-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3-c3ccccc3)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]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The InChIKey is WKZBPWZJTHRRAI-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H30N8O/c1-17-15-34-23(29-25(17)32-12-10-19(27)16-32)13-21(31-34)22-9-5-6-11-33(22)26(35)20-14-28-30-24(20)18-7-3-2-4-8-18/h2-4,7-8,13-15,19,22H,5-6,9-12,16,27H2,1H3,(H,28,30)/t19-,22-/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-phenyl-1H-pyrazol-4-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone has a molecular weight of 470.58 g/mol, XLogP of 3.33, 4 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-phenyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 56597251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).