N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine

C25H32ClN5O — CID 166871311

IUPACN-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
SMILESClc1nn2c(C3CCCN(Cc4ccccc4)C3)ccnc2c1CNCC1CCOCC1
InChIInChI=1S/C25H32ClN5O/c26-24-22(16-27-15-19-9-13-32-14-10-19)25-28-11-8-23(31(25)29-24)21-7-4-12-30(18-21)17-20-5-2-1-3-6-20/h1-3,5-6,8,11,19,21,27H,4,7,9-10,12-18H2
InChIKeyCCJFUXPBELVVAO-UHFFFAOYSA-N
MW454.02 g/mol
LogP4.28
Rot. Bonds7

About N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine

N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (PubChem CID 166871311) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
PubChem CID166871311
Molecular FormulaC25H32ClN5O
Molecular Weight454.02 g/mol
Exact Mass453.23
IUPAC NameN-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
SMILESClc1nn2c(C3CCCN(Cc4ccccc4)C3)ccnc2c1CNCC1CCOCC1
InChIInChI=1S/C25H32ClN5O/c26-24-22(16-27-15-19-9-13-32-14-10-19)25-28-11-8-23(31(25)29-24)21-7-4-12-30(18-21)17-20-5-2-1-3-6-20/h1-3,5-6,8,11,19,21,27H,4,7,9-10,12-18H2
InChIKeyCCJFUXPBELVVAO-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[(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-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
CID 166871346
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
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]-N-(oxan-4-ylmethyl)propan-2-amine
CID 166871116
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]-N-methyl-1-phenylmethanamine
CID 166871454
[7-(1-benzylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-2-yl]boronic acid
CID 167436094
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 N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine (CID 166871311) is N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is Clc1nn2c(C3CCCN(Cc4ccccc4)C3)ccnc2c1CNCC1CCOCC1.
What is the InChIKey of N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
The InChIKey is CCJFUXPBELVVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O/c26-24-22(16-27-15-19-9-13-32-14-10-19)25-28-11-8-23(31(25)29-24)21-7-4-12-30(18-21)17-20-5-2-1-3-6-20/h1-3,5-6,8,11,19,21,27H,4,7,9-10,12-18H2.
What are the key properties of N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine?
N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine has a molecular weight of 454.02 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(1-benzylpiperidin-3-yl)-2-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 166871311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).