N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine

C28H39N5O — CID 166871346

IUPACN-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
SMILESCc1nn2c(C3CCCN(Cc4ccccc4)C3)ccnc2c1CNCC1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C28H39N5O/c1-20-14-24(15-21(2)34-20)16-29-17-26-22(3)31-33-27(11-12-30-28(26)33)25-10-7-13-32(19-25)18-23-8-5-4-6-9-23/h4-6,8-9,11-12,20-21,24-25,29H,7,10,13-19H2,1-3H3/t20-,21+,24?,25?
InChIKeyOOPXKTDXLSYLLN-JUJAOGAQSA-N
MW461.65 g/mol
LogP4.71
Rot. Bonds7

About N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine

N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine (PubChem CID 166871346) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine.

Molecular Properties

Compound NameN-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
PubChem CID166871346
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC NameN-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine
SMILESCc1nn2c(C3CCCN(Cc4ccccc4)C3)ccnc2c1CNCC1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C28H39N5O/c1-20-14-24(15-21(2)34-20)16-29-17-26-22(3)31-33-27(11-12-30-28(26)33)25-10-7-13-32(19-25)18-23-8-5-4-6-9-23/h4-6,8-9,11-12,20-21,24-25,29H,7,10,13-19H2,1-3H3/t20-,21+,24?,25?
InChIKeyOOPXKTDXLSYLLN-JUJAOGAQSA-N
XLogP4.71
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine with MolForge

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Related Compounds

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-chloropyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 166871311
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-[(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-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
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-[[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
7-(1-benzylpiperidin-3-yl)-2-methyl-3-(3-methyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 166871452
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-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-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine?
The IUPAC name of 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) is N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine.
What is the SMILES notation for N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine?
The canonical SMILES for N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine is Cc1nn2c(C3CCCN(Cc4ccccc4)C3)ccnc2c1CNCC1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine?
The InChIKey is OOPXKTDXLSYLLN-JUJAOGAQSA-N. The full InChI is InChI=1S/C28H39N5O/c1-20-14-24(15-21(2)34-20)16-29-17-26-22(3)31-33-27(11-12-30-28(26)33)25-10-7-13-32(19-25)18-23-8-5-4-6-9-23/h4-6,8-9,11-12,20-21,24-25,29H,7,10,13-19H2,1-3H3/t20-,21+,24?,25?.
What are the key properties of N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine?
N-[[7-(1-benzylpiperidin-3-yl)-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine has a molecular weight of 461.65 g/mol, XLogP of 4.71, 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-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]methanamine is sourced from PubChem (CID 166871346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).