1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C26H31N7O2S — CID 178105013

About 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile

1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 178105013) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 178105013
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: CSc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc2c1c(C#N)nn2[C@@H](C)[C@@H]1CCCN1C
• InChI: InChI=1S/C26H31N7O2S/c1-15(18-9-7-13-32(18)2)33-24-20(17(14-27)30-33)25(36-3)29-23(28-24)21-16-8-6-12-26(22(16)35-31-21)11-5-4-10-19(26)34/h15,18H,4-13H2,1-3H3/t15-,18-,26+/m0/s1
• InChIKey: OOVZBAQEIYPKIW-XOETXKDRSA-N
• XLogP: 4.45
• TPSA: 113.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 178105013) is 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile is CSc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc2c1c(C#N)nn2[C@@H](C)[C@@H]1CCCN1C.

What is the InChIKey of 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The InChIKey is OOVZBAQEIYPKIW-XOETXKDRSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-15(18-9-7-13-32(18)2)33-24-20(17(14-27)30-33)25(36-3)29-23(28-24)21-16-8-6-12-26(22(16)35-31-21)11-5-4-10-19(26)34/h15,18H,4-13H2,1-3H3/t15-,18-,26+/m0/s1.

What are the key properties of 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 505.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanyl-6-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 178105013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).