5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

C17H15BrN8 — CID 117077829

IUPAC5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3ncc(Br)c(-c4cnn(C)c4)n3)cc2)n1
InChIInChI=1S/C17H15BrN8/c1-11-20-10-26(24-11)14-5-3-13(4-6-14)22-17-19-8-15(18)16(23-17)12-7-21-25(2)9-12/h3-10H,1-2H3,(H,19,22,23)
InChIKeyMYTBUTBSFJWQCJ-UHFFFAOYSA-N
MW411.27 g/mol
LogP3.27
Rot. Bonds4

About 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 117077829) has the molecular formula C17H15BrN8 and a molecular weight of 411.27 g/mol. Its IUPAC name is 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID117077829
Molecular FormulaC17H15BrN8
Molecular Weight411.27 g/mol
Exact Mass410.06
IUPAC Name5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3ncc(Br)c(-c4cnn(C)c4)n3)cc2)n1
InChIInChI=1S/C17H15BrN8/c1-11-20-10-26(24-11)14-5-3-13(4-6-14)22-17-19-8-15(18)16(23-17)12-7-21-25(2)9-12/h3-10H,1-2H3,(H,19,22,23)
InChIKeyMYTBUTBSFJWQCJ-UHFFFAOYSA-N
XLogP3.27
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078637
5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
CID 117077481
1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
CID 117078761
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 117078407
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 117078370
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
1-[1-[4-[[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
CID 117078519
7-(1-methylpyrazol-4-yl)-N-[4-[3-(2-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078516
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
5,6-bis(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 71735711
5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
CID 117077353

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 117077829) is 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is Cc1ncn(-c2ccc(Nc3ncc(Br)c(-c4cnn(C)c4)n3)cc2)n1.
What is the InChIKey of 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is MYTBUTBSFJWQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN8/c1-11-20-10-26(24-11)14-5-3-13(4-6-14)22-17-19-8-15(18)16(23-17)12-7-21-25(2)9-12/h3-10H,1-2H3,(H,19,22,23).
What are the key properties of 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 411.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117077829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).