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

C25H32ClN5O — CID 166871237

IUPACN-[[7-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCc1nn2c([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CNC[C@H]1CCOC1
InChIInChI=1S/C25H32ClN5O/c1-18-23(14-27-13-20-9-12-32-17-20)25-28-10-8-24(31(25)29-18)21-3-2-11-30(16-21)15-19-4-6-22(26)7-5-19/h4-8,10,20-21,27H,2-3,9,11-17H2,1H3/t20-,21-/m1/s1
InChIKeyRMZHBWYMUYCNLM-NHCUHLMSSA-N
MW454.02 g/mol
LogP4.20
Rot. Bonds7

About 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

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 (PubChem CID 166871237) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[7-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
PubChem CID166871237
Molecular FormulaC25H32ClN5O
Molecular Weight454.02 g/mol
Exact Mass453.23
IUPAC NameN-[[7-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCc1nn2c([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CNC[C@H]1CCOC1
InChIInChI=1S/C25H32ClN5O/c1-18-23(14-27-13-20-9-12-32-17-20)25-28-10-8-24(31(25)29-18)21-3-2-11-30(16-21)15-19-4-6-22(26)7-5-19/h4-8,10,20-21,27H,2-3,9,11-17H2,1H3/t20-,21-/m1/s1
InChIKeyRMZHBWYMUYCNLM-NHCUHLMSSA-N
XLogP4.20
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
CID 166871325
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]propan-2-amine
CID 166871264
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-[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-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
CID 166871346
1-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-4-carboxamide
CID 166871408
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 166871454
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
7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methyl-3-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine
CID 166871258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn2c([C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CNC[C@H]1CCOC1.
What is the InChIKey of 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?
The InChIKey is RMZHBWYMUYCNLM-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H32ClN5O/c1-18-23(14-27-13-20-9-12-32-17-20)25-28-10-8-24(31(25)29-18)21-3-2-11-30(16-21)15-19-4-6-22(26)7-5-19/h4-8,10,20-21,27H,2-3,9,11-17H2,1H3/t20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.02 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166871237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).