3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C18H21BrN6 — CID 21067210

IUPAC3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESBrc1cnn2c(NCc3cccnc3)cc(NC3CCCCC3)nc12
InChIInChI=1S/C18H21BrN6/c19-15-12-22-25-17(21-11-13-5-4-8-20-10-13)9-16(24-18(15)25)23-14-6-2-1-3-7-14/h4-5,8-10,12,14,21H,1-3,6-7,11H2,(H,23,24)
InChIKeySYYDHHQIRAFKSE-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.24
Rot. Bonds5

About 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 21067210) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID21067210
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC Name3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESBrc1cnn2c(NCc3cccnc3)cc(NC3CCCCC3)nc12
InChIInChI=1S/C18H21BrN6/c19-15-12-22-25-17(21-11-13-5-4-8-20-10-13)9-16(24-18(15)25)23-14-6-2-1-3-7-14/h4-5,8-10,12,14,21H,1-3,6-7,11H2,(H,23,24)
InChIKeySYYDHHQIRAFKSE-UHFFFAOYSA-N
XLogP4.24
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 163513531
3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89023521
2-[(1S)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 58781382
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240
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
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 70806600
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
CID 143090328
3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 143441130
3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 21067210) is 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is Brc1cnn2c(NCc3cccnc3)cc(NC3CCCCC3)nc12.
What is the InChIKey of 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is SYYDHHQIRAFKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c19-15-12-22-25-17(21-11-13-5-4-8-20-10-13)9-16(24-18(15)25)23-14-6-2-1-3-7-14/h4-5,8-10,12,14,21H,1-3,6-7,11H2,(H,23,24).
What are the key properties of 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 401.31 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 21067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).