3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C19H20BrN5 — CID 89023521

IUPAC3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C1CCCCC1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C19H20BrN5/c1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25/h4,6,8-10,12,15,22H,1-3,5,7,11H2
InChIKeyHBMIXFCXOLNAKI-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.71
Rot. Bonds4

About 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89023521) has the molecular formula C19H20BrN5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID89023521
Molecular FormulaC19H20BrN5
Molecular Weight398.31 g/mol
Exact Mass397.09
IUPAC Name3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C1CCCCC1c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C19H20BrN5/c1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25/h4,6,8-10,12,15,22H,1-3,5,7,11H2
InChIKeyHBMIXFCXOLNAKI-UHFFFAOYSA-N
XLogP4.71
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
2-[(1S)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 58781382
5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067044
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
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
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-cyclopentylpiperidine-1-carboxamide
CID 21066194
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067166
3-bromo-5-piperidin-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;propane
CID 160814167
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-piperidin-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159291178

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 89023521) is 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=C1CCCCC1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HBMIXFCXOLNAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5/c1-13-5-2-3-7-15(13)17-9-18(22-11-14-6-4-8-21-10-14)25-19(24-17)16(20)12-23-25/h4,6,8-10,12,15,22H,1-3,5,7,11H2.
What are the key properties of 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 398.31 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89023521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).