1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one

About 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one

1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one (PubChem CID 88875938) has the molecular formula C25H38N6O2S and a molecular weight of 486.69 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name	1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one
PubChem CID	88875938
Molecular Formula	C25H38N6O2S
Molecular Weight	486.69 g/mol
Exact Mass	486.28
IUPAC Name	1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one
SMILES	Cc1cn2nc([C@@H]3CCCCN3C(=O)C(O)CC3CCCCC3S)cc2nc1N1CC[C@H](N)C1
InChI	InChI=1S/C25H38N6O2S/c1-16-14-31-23(27-24(16)29-11-9-18(26)15-29)13-19(28-31)20-7-4-5-10-30(20)25(33)21(32)12-17-6-2-3-8-22(17)34/h13-14,17-18,20-22,32,34H,2-12,15,26H2,1H3/t17?,18-,20-,21?,22?/m0/s1
InChIKey	HSPATDRAAZYGQH-LYLRRQROSA-N
XLogP	2.87
TPSA	99.99 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one?

The IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one (CID 88875938) is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one.

What is the SMILES notation for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one?

The canonical SMILES for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one is Cc1cn2nc([C@@H]3CCCCN3C(=O)C(O)CC3CCCCC3S)cc2nc1N1CC[C@H](N)C1.

What is the InChIKey of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one?

The InChIKey is HSPATDRAAZYGQH-LYLRRQROSA-N. The full InChI is InChI=1S/C25H38N6O2S/c1-16-14-31-23(27-24(16)29-11-9-18(26)15-29)13-19(28-31)20-7-4-5-10-30(20)25(33)21(32)12-17-6-2-3-8-22(17)34/h13-14,17-18,20-22,32,34H,2-12,15,26H2,1H3/t17?,18-,20-,21?,22?/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one?

1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one has a molecular weight of 486.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxy-3-(2-sulfanylcyclohexyl)propan-1-one is sourced from PubChem (CID 88875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).