5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C16H13Br2FN6 — CID 59758133

IUPAC5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c(Br)c1
InChIInChI=1S/C16H13Br2FN6/c17-10-5-9(19)3-4-12(10)21-16-20-7-11(18)15(23-16)22-14-6-13(24-25-14)8-1-2-8/h3-8H,1-2H2,(H3,20,21,22,23,24,25)
InChIKeyINCQPBUFTNIBSI-UHFFFAOYSA-N
MW468.13 g/mol
LogP5.23
Rot. Bonds5

About 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 59758133) has the molecular formula C16H13Br2FN6 and a molecular weight of 468.13 g/mol. Its IUPAC name is 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID59758133
Molecular FormulaC16H13Br2FN6
Molecular Weight468.13 g/mol
Exact Mass465.96
IUPAC Name5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c(Br)c1
InChIInChI=1S/C16H13Br2FN6/c17-10-5-9(19)3-4-12(10)21-16-20-7-11(18)15(23-16)22-14-6-13(24-25-14)8-1-2-8/h3-8H,1-2H2,(H3,20,21,22,23,24,25)
InChIKeyINCQPBUFTNIBSI-UHFFFAOYSA-N
XLogP5.23
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.13
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 59758133) is 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Fc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c(Br)c1.
What is the InChIKey of 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is INCQPBUFTNIBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FN6/c17-10-5-9(19)3-4-12(10)21-16-20-7-11(18)15(23-16)22-14-6-13(24-25-14)8-1-2-8/h3-8H,1-2H2,(H3,20,21,22,23,24,25).
What are the key properties of 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 468.13 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(2-bromo-4-fluorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59758133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).