3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile

C28H36N6O — CID 170925448

IUPAC3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1nn2c([C@H]3CCCN(Cc4cccc(C#N)c4)C3)ccnc2c1CCNCC1CCOCC1
InChIInChI=1S/C28H36N6O/c1-21-26(7-11-30-18-22-9-14-35-15-10-22)28-31-12-8-27(34(28)32-21)25-6-3-13-33(20-25)19-24-5-2-4-23(16-24)17-29/h2,4-5,8,12,16,22,25,30H,3,6-7,9-11,13-15,18-20H2,1H3/t25-/m0/s1
InChIKeyVARIFEGRHGGQDU-VWLOTQADSA-N
MW472.64 g/mol
LogP3.85
Rot. Bonds8

About 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile

3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 170925448) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID170925448
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1nn2c([C@H]3CCCN(Cc4cccc(C#N)c4)C3)ccnc2c1CCNCC1CCOCC1
InChIInChI=1S/C28H36N6O/c1-21-26(7-11-30-18-22-9-14-35-15-10-22)28-31-12-8-27(34(28)32-21)25-6-3-13-33(20-25)19-24-5-2-4-23(16-24)17-29/h2,4-5,8,12,16,22,25,30H,3,6-7,9-11,13-15,18-20H2,1H3/t25-/m0/s1
InChIKeyVARIFEGRHGGQDU-VWLOTQADSA-N
XLogP3.85
TPSA78.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[7-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 166871478
N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 166871311
N-[[7-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
CID 166871237
N-[[7-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 166871242
N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 166871362
N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
CID 166871346
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-(oxan-4-ylmethyl)propan-2-amine
CID 166871116
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
CID 166871325
[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate
CID 175378483
7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-3-amine
CID 175378504
7-(1-benzylpiperidin-3-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 166871451
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]propan-2-amine
CID 166871264

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile (CID 170925448) is 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile is Cc1nn2c([C@H]3CCCN(Cc4cccc(C#N)c4)C3)ccnc2c1CCNCC1CCOCC1.
What is the InChIKey of 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is VARIFEGRHGGQDU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N6O/c1-21-26(7-11-30-18-22-9-14-35-15-10-22)28-31-12-8-27(34(28)32-21)25-6-3-13-33(20-25)19-24-5-2-4-23(16-24)17-29/h2,4-5,8,12,16,22,25,30H,3,6-7,9-11,13-15,18-20H2,1H3/t25-/m0/s1.
What are the key properties of 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile?
3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 472.64 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[2-methyl-3-[2-(oxan-4-ylmethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 170925448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).