[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-2-yl)methanone

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-2-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-2-yl)methanone (PubChem CID 122493422) has the molecular formula C27H33N7O and a molecular weight of 471.61 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]-(3,7-dimethyl-1H-indol-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]-(3,7-dimethyl-1H-indol-2-yl)methanone
PubChem CID	122493422
Molecular Formula	C27H33N7O
Molecular Weight	471.61 g/mol
Exact Mass	471.27
IUPAC Name	[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-2-yl)methanone
SMILES	Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4c(C)cccc4c3C)cc2nc1N1CC[C@H](N)C1
InChI	InChI=1S/C27H33N7O/c1-16-7-6-8-20-18(3)25(30-24(16)20)27(35)33-11-5-4-9-22(33)21-13-23-29-26(17(2)14-34(23)31-21)32-12-10-19(28)15-32/h6-8,13-14,19,22,30H,4-5,9-12,15,28H2,1-3H3/t19-,22-/m0/s1
InChIKey	RWAMXGBOBSESPV-UGKGYDQZSA-N
XLogP	4.04
TPSA	95.55 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

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]-(3,7-dimethyl-1H-indol-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]-(3,7-dimethyl-1H-indol-2-yl)methanone (CID 122493422) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-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]-(3,7-dimethyl-1H-indol-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]-(3,7-dimethyl-1H-indol-2-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4c(C)cccc4c3C)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]-(3,7-dimethyl-1H-indol-2-yl)methanone?

The InChIKey is RWAMXGBOBSESPV-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H33N7O/c1-16-7-6-8-20-18(3)25(30-24(16)20)27(35)33-11-5-4-9-22(33)21-13-23-29-26(17(2)14-34(23)31-21)32-12-10-19(28)15-32/h6-8,13-14,19,22,30H,4-5,9-12,15,28H2,1-3H3/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]-(3,7-dimethyl-1H-indol-2-yl)methanone?

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,7-dimethyl-1H-indol-2-yl)methanone has a molecular weight of 471.61 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 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]-(3,7-dimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 122493422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).