(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile

C25H25N7O2S — CID 89304452

IUPAC(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile
SMILESC[C@H]1C[C@H](c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CCN1C#N
InChIInChI=1S/C25H25N7O2S/c1-16-12-18(10-11-31(16)15-26)22-23(35(2,33)34)24(27)32-25(30-22)20(14-29-32)19-8-9-21(28-13-19)17-6-4-3-5-7-17/h3-9,13-14,16,18H,10-12,27H2,1-2H3/t16-,18+/m0/s1
InChIKeyCVQSHEUTZBJZDS-FUHWJXTLSA-N
MW487.59 g/mol
LogP3.49
Rot. Bonds4

About (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile

(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile (PubChem CID 89304452) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile
PubChem CID89304452
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile
SMILESC[C@H]1C[C@H](c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CCN1C#N
InChIInChI=1S/C25H25N7O2S/c1-16-12-18(10-11-31(16)15-26)22-23(35(2,33)34)24(27)32-25(30-22)20(14-29-32)19-8-9-21(28-13-19)17-6-4-3-5-7-17/h3-9,13-14,16,18H,10-12,27H2,1-2H3/t16-,18+/m0/s1
InChIKeyCVQSHEUTZBJZDS-FUHWJXTLSA-N
XLogP3.49
TPSA130.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile?
The IUPAC name of (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile (CID 89304452) is (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile.
What is the SMILES notation for (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile?
The canonical SMILES for (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile is C[C@H]1C[C@H](c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CCN1C#N.
What is the InChIKey of (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile?
The InChIKey is CVQSHEUTZBJZDS-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-16-12-18(10-11-31(16)15-26)22-23(35(2,33)34)24(27)32-25(30-22)20(14-29-32)19-8-9-21(28-13-19)17-6-4-3-5-7-17/h3-9,13-14,16,18H,10-12,27H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile?
(2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylpiperidine-1-carbonitrile is sourced from PubChem (CID 89304452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).