3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile

C25H22BrN7O — CID 21065781

IUPAC3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)c1
InChIInChI=1S/C25H22BrN7O/c26-21-15-30-33-23(29-14-18-5-2-8-28-13-18)11-22(31-24(21)33)20-7-3-9-32(16-20)25(34)19-6-1-4-17(10-19)12-27/h1-2,4-6,8,10-11,13,15,20,29H,3,7,9,14,16H2
InChIKeyUQKNPXHYZVVKCS-UHFFFAOYSA-N
MW516.40 g/mol
LogP4.39
Rot. Bonds5

About 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile

3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 21065781) has the molecular formula C25H22BrN7O and a molecular weight of 516.40 g/mol. Its IUPAC name is 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID21065781
Molecular FormulaC25H22BrN7O
Molecular Weight516.40 g/mol
Exact Mass515.11
IUPAC Name3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)c1
InChIInChI=1S/C25H22BrN7O/c26-21-15-30-33-23(29-14-18-5-2-8-28-13-18)11-22(31-24(21)33)20-7-3-9-32(16-20)25(34)19-6-1-4-17(10-19)12-27/h1-2,4-6,8,10-11,13,15,20,29H,3,7,9,14,16H2
InChIKeyUQKNPXHYZVVKCS-UHFFFAOYSA-N
XLogP4.39
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 21065902
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 21065880
1-benzofuran-2-yl-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 21067250
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 21066148
1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 21065337
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 21065935
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane
CID 143090695
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile (CID 21065781) is 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)c1.
What is the InChIKey of 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is UQKNPXHYZVVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN7O/c26-21-15-30-33-23(29-14-18-5-2-8-28-13-18)11-22(31-24(21)33)20-7-3-9-32(16-20)25(34)19-6-1-4-17(10-19)12-27/h1-2,4-6,8,10-11,13,15,20,29H,3,7,9,14,16H2.
What are the key properties of 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile?
3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 516.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 21065781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).