5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile

C25H27N7O — CID 130205364

About 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile

5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 130205364) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
• PubChem CID: 130205364
• Molecular Formula: C25H27N7O
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
• SMILES: C=N[C@H]1CCC(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C#N)nc4)nn3cc2C)C1
• InChI: InChI=1S/C25H27N7O/c1-16-15-32-23(29-24(16)17-6-8-19(11-17)27-2)12-21(30-32)22-5-3-4-10-31(22)25(33)18-7-9-20(13-26)28-14-18/h7,9,12,14-15,17,19,22H,2-6,8,10-11H2,1H3/t17?,19-,22-/m0/s1
• InChIKey: ZBNDXFLNVLCAAI-MWRVEUOJSA-N
• XLogP: 4.01
• TPSA: 99.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile (CID 130205364) is 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile is C=N[C@H]1CCC(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C#N)nc4)nn3cc2C)C1.

What is the InChIKey of 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?

The InChIKey is ZBNDXFLNVLCAAI-MWRVEUOJSA-N. The full InChI is InChI=1S/C25H27N7O/c1-16-15-32-23(29-24(16)17-6-8-19(11-17)27-2)12-21(30-32)22-5-3-4-10-31(22)25(33)18-7-9-20(13-26)28-14-18/h7,9,12,14-15,17,19,22H,2-6,8,10-11H2,1H3/t17?,19-,22-/m0/s1.

What are the key properties of 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile?

5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 441.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 130205364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).