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

C19H16BrClN6 — CID 143441130

IUPAC3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESClC(Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1)c1ccccc1
InChIInChI=1S/C19H16BrClN6/c20-15-12-24-27-17(23-11-13-5-4-8-22-10-13)9-16(26-19(15)27)25-18(21)14-6-2-1-3-7-14/h1-10,12,18,23H,11H2,(H,25,26)
InChIKeyHCPAETPABNBBDD-UHFFFAOYSA-N
MW443.74 g/mol
LogP4.85
Rot. Bonds6

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

3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 143441130) has the molecular formula C19H16BrClN6 and a molecular weight of 443.74 g/mol. Its IUPAC name is 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID143441130
Molecular FormulaC19H16BrClN6
Molecular Weight443.74 g/mol
Exact Mass442.03
IUPAC Name3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESClC(Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1)c1ccccc1
InChIInChI=1S/C19H16BrClN6/c20-15-12-24-27-17(23-11-13-5-4-8-22-10-13)9-16(26-19(15)27)25-18(21)14-6-2-1-3-7-14/h1-10,12,18,23H,11H2,(H,25,26)
InChIKeyHCPAETPABNBBDD-UHFFFAOYSA-N
XLogP4.85
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.74
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(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-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240
3-bromo-5-tert-butylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067175
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
CID 89365529
CID 89365529
3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 157262286
3-phenyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4974468
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 143441130) is 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is ClC(Nc1cc(NCc2cccnc2)n2ncc(Br)c2n1)c1ccccc1.
What is the InChIKey of 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is HCPAETPABNBBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN6/c20-15-12-24-27-17(23-11-13-5-4-8-22-10-13)9-16(26-19(15)27)25-18(21)14-6-2-1-3-7-14/h1-10,12,18,23H,11H2,(H,25,26).
What are the key properties of 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 443.74 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-N-[chloro(phenyl)methyl]-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 143441130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).