2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile

C25H28N6O — CID 76668429

IUPAC2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile
SMILESCc1cn2nc(C3CCCCN3C(=O)c3ccccc3C#N)cc2nc1C1CCC(N)C1
InChIInChI=1S/C25H28N6O/c1-16-15-31-23(28-24(16)17-9-10-19(27)12-17)13-21(29-31)22-8-4-5-11-30(22)25(32)20-7-3-2-6-18(20)14-26/h2-3,6-7,13,15,17,19,22H,4-5,8-12,27H2,1H3
InChIKeyVKHJMYZTEYYXJL-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.87
Rot. Bonds3

About 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile

2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 76668429) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID76668429
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile
SMILESCc1cn2nc(C3CCCCN3C(=O)c3ccccc3C#N)cc2nc1C1CCC(N)C1
InChIInChI=1S/C25H28N6O/c1-16-15-31-23(28-24(16)17-9-10-19(27)12-17)13-21(29-31)22-8-4-5-11-30(22)25(32)20-7-3-2-6-18(20)14-26/h2-3,6-7,13,15,17,19,22H,4-5,8-12,27H2,1H3
InChIKeyVKHJMYZTEYYXJL-UHFFFAOYSA-N
XLogP3.87
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile (CID 76668429) is 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile is Cc1cn2nc(C3CCCCN3C(=O)c3ccccc3C#N)cc2nc1C1CCC(N)C1.
What is the InChIKey of 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is VKHJMYZTEYYXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16-15-31-23(28-24(16)17-9-10-19(27)12-17)13-21(29-31)22-8-4-5-11-30(22)25(32)20-7-3-2-6-18(20)14-26/h2-3,6-7,13,15,17,19,22H,4-5,8-12,27H2,1H3.
What are the key properties of 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile?
2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-aminocyclopentyl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 76668429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).