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

C29H40ClN5O — CID 166871116

IUPACN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-(oxan-4-ylmethyl)propan-2-amine
SMILESCc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CN(CC1CCOCC1)C(C)C
InChIInChI=1S/C29H40ClN5O/c1-21(2)34(18-24-11-15-36-16-12-24)20-27-22(3)32-35-28(10-13-31-29(27)35)25-5-4-14-33(19-25)17-23-6-8-26(30)9-7-23/h6-10,13,21,24-25H,4-5,11-12,14-20H2,1-3H3
InChIKeyUKTYQGYHMJYYNW-UHFFFAOYSA-N
MW510.13 g/mol
LogP5.71
Rot. Bonds8

About 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

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 (PubChem CID 166871116) has the molecular formula C29H40ClN5O and a molecular weight of 510.13 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-(oxan-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-(oxan-4-ylmethyl)propan-2-amine
PubChem CID166871116
Molecular FormulaC29H40ClN5O
Molecular Weight510.13 g/mol
Exact Mass509.29
IUPAC NameN-[[7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-N-(oxan-4-ylmethyl)propan-2-amine
SMILESCc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CN(CC1CCOCC1)C(C)C
InChIInChI=1S/C29H40ClN5O/c1-21(2)34(18-24-11-15-36-16-12-24)20-27-22(3)32-35-28(10-13-31-29(27)35)25-5-4-14-33(19-25)17-23-6-8-26(30)9-7-23/h6-10,13,21,24-25H,4-5,11-12,14-20H2,1-3H3
InChIKeyUKTYQGYHMJYYNW-UHFFFAOYSA-N
XLogP5.71
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.13
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-methyl-1-phenylmethanamine
CID 166871454
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
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]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
CID 166871325
7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-methyl-3-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine
CID 166871258
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
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-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-3-amine
CID 175378504

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-(oxan-4-ylmethyl)propan-2-amine?
The IUPAC name of 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) is 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.
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-(oxan-4-ylmethyl)propan-2-amine?
The canonical SMILES for 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 is Cc1nn2c(C3CCCN(Cc4ccc(Cl)cc4)C3)ccnc2c1CN(CC1CCOCC1)C(C)C.
What is the InChIKey of 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?
The InChIKey is UKTYQGYHMJYYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN5O/c1-21(2)34(18-24-11-15-36-16-12-24)20-27-22(3)32-35-28(10-13-31-29(27)35)25-5-4-14-33(19-25)17-23-6-8-26(30)9-7-23/h6-10,13,21,24-25H,4-5,11-12,14-20H2,1-3H3.
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-(oxan-4-ylmethyl)propan-2-amine?
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 has a molecular weight of 510.13 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxan-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 166871116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).