5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile

C25H31N7O2S — CID 178052453

About 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile

5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 178052453) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 178052453
• Molecular Formula: C25H31N7O2S
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.23
• IUPAC Name: 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile
• SMILES: Cc1cc(N2CC(C)(C)c3c(N4CCN(C(=O)[C@]5(C)CCS5=O)C(C)C4)ncnc32)cnc1C#N
• InChI: InChI=1S/C25H31N7O2S/c1-16-10-18(12-27-19(16)11-26)32-14-24(3,4)20-21(28-15-29-22(20)32)30-7-8-31(17(2)13-30)23(33)25(5)6-9-35(25)34/h10,12,15,17H,6-9,13-14H2,1-5H3/t17?,25-,35?/m0/s1
• InChIKey: JGAFWQMBRXRPTP-HUGFQYAJSA-N
• XLogP: 2.43
• TPSA: 106.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile?

The IUPAC name of 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile (CID 178052453) is 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile.

What is the SMILES notation for 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile?

The canonical SMILES for 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2CC(C)(C)c3c(N4CCN(C(=O)[C@]5(C)CCS5=O)C(C)C4)ncnc32)cnc1C#N.

What is the InChIKey of 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile?

The InChIKey is JGAFWQMBRXRPTP-HUGFQYAJSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-16-10-18(12-27-19(16)11-26)32-14-24(3,4)20-21(28-15-29-22(20)32)30-7-8-31(17(2)13-30)23(33)25(5)6-9-35(25)34/h10,12,15,17H,6-9,13-14H2,1-5H3/t17?,25-,35?/m0/s1.

What are the key properties of 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile?

5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 493.64 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,5-dimethyl-4-[3-methyl-4-[(2S)-2-methyl-1-oxothietane-2-carbonyl]piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 178052453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).