N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine

C28H32ClN5 — CID 166871454

IUPACN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CN(C)Cc1ccccc1
InChIInChI=1S/C28H32ClN5/c1-21-26(20-32(2)17-22-7-4-3-5-8-22)28-30-15-14-27(34(28)31-21)24-9-6-16-33(19-24)18-23-10-12-25(29)13-11-23/h3-5,7-8,10-15,24H,6,9,16-20H2,1-2H3
InChIKeyDPLQGUHRVTYNEJ-UHFFFAOYSA-N
MW474.05 g/mol
LogP5.70
Rot. Bonds7

About N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine

N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine (PubChem CID 166871454) has the molecular formula C28H32ClN5 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine
PubChem CID166871454
Molecular FormulaC28H32ClN5
Molecular Weight474.05 g/mol
Exact Mass473.23
IUPAC NameN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CN(C)Cc1ccccc1
InChIInChI=1S/C28H32ClN5/c1-21-26(20-32(2)17-22-7-4-3-5-8-22)28-30-15-14-27(34(28)31-21)24-9-6-16-33(19-24)18-23-10-12-25(29)13-11-23/h3-5,7-8,10-15,24H,6,9,16-20H2,1-2H3
InChIKeyDPLQGUHRVTYNEJ-UHFFFAOYSA-N
XLogP5.70
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
7-(1-benzylpiperidin-3-yl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 166871451
1-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]piperidine-4-carboxamide
CID 166871408
7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methyl-3-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine
CID 166871258
7-(1-benzylpiperidin-3-yl)-2-methyl-3-(3-methyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 166871452
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-[[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]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
CID 166871325
4-[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 166871213
7-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 166871092

Frequently Asked Questions

What is the IUPAC name of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine?
The IUPAC name of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine (CID 166871454) is N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine is Cc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CN(C)Cc1ccccc1.
What is the InChIKey of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine?
The InChIKey is DPLQGUHRVTYNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5/c1-21-26(20-32(2)17-22-7-4-3-5-8-22)28-30-15-14-27(34(28)31-21)24-9-6-16-33(19-24)18-23-10-12-25(29)13-11-23/h3-5,7-8,10-15,24H,6,9,16-20H2,1-2H3.
What are the key properties of N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine?
N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine has a molecular weight of 474.05 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-methyl-1-phenylmethanamine is sourced from PubChem (CID 166871454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).