3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C24H28BrF3N6 — CID 21067153

IUPAC3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)C1CCC(N2CCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)CC2)CC1
InChIInChI=1S/C24H28BrF3N6/c25-20-15-31-34-22(30-14-16-2-1-9-29-13-16)12-21(32-23(20)34)17-7-10-33(11-8-17)19-5-3-18(4-6-19)24(26,27)28/h1-2,9,12-13,15,17-19,30H,3-8,10-11,14H2
InChIKeyWZMXXZJVWPQRTL-UHFFFAOYSA-N
MW537.43 g/mol
LogP5.80
Rot. Bonds5

About 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067153) has the molecular formula C24H28BrF3N6 and a molecular weight of 537.43 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067153
Molecular FormulaC24H28BrF3N6
Molecular Weight537.43 g/mol
Exact Mass536.15
IUPAC Name3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESFC(F)(F)C1CCC(N2CCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)CC2)CC1
InChIInChI=1S/C24H28BrF3N6/c25-20-15-31-34-22(30-14-16-2-1-9-29-13-16)12-21(32-23(20)34)17-7-10-33(11-8-17)19-5-3-18(4-6-19)24(26,27)28/h1-2,9,12-13,15,17-19,30H,3-8,10-11,14H2
InChIKeyWZMXXZJVWPQRTL-UHFFFAOYSA-N
XLogP5.80
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
3-bromo-5-[1-[4-(iodomethyl)cyclohexyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89234669
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090670
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide
CID 162579559
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066491
2-[(1S)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 58781382
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 59511692
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 21066131

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067153) is 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is FC(F)(F)C1CCC(N2CCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)CC2)CC1.
What is the InChIKey of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WZMXXZJVWPQRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrF3N6/c25-20-15-31-34-22(30-14-16-2-1-9-29-13-16)12-21(32-23(20)34)17-7-10-33(11-8-17)19-5-3-18(4-6-19)24(26,27)28/h1-2,9,12-13,15,17-19,30H,3-8,10-11,14H2.
What are the key properties of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 537.43 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).