2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile

C22H31N9O2 — CID 155270190

About 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile

2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile (PubChem CID 155270190) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile
• PubChem CID: 155270190
• Molecular Formula: C22H31N9O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.26
• IUPAC Name: 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile
• SMILES: Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C#N)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C22H31N9O2/c1-16-19(14-31(28-16)18-5-9-29(2)13-18)26-22-25-12-17(11-23)21(27-22)24-6-3-7-30-8-4-10-33-15-20(30)32/h12,14,18H,3-10,13,15H2,1-2H3,(H2,24,25,26,27)
• InChIKey: ASSWVWXWTDXMLY-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 124.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile (CID 155270190) is 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C#N)c(NCCCN2CCCOCC2=O)n1.

What is the InChIKey of 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?

The InChIKey is ASSWVWXWTDXMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-16-19(14-31(28-16)18-5-9-29(2)13-18)26-22-25-12-17(11-23)21(27-22)24-6-3-7-30-8-4-10-33-15-20(30)32/h12,14,18H,3-10,13,15H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile?

2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-4-[3-(3-oxo-1,4-oxazepan-4-yl)propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155270190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).