5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide

C16H16BrN7O — CID 122289847

IUPAC5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
SMILESCc1nc(NCCNC(=O)c2cncc(Br)c2)cc(-n2cccn2)n1
InChIInChI=1S/C16H16BrN7O/c1-11-22-14(8-15(23-11)24-6-2-3-21-24)19-4-5-20-16(25)12-7-13(17)10-18-9-12/h2-3,6-10H,4-5H2,1H3,(H,20,25)(H,19,22,23)
InChIKeyJNSSAMUHHHZCSR-UHFFFAOYSA-N
MW402.26 g/mol
LogP1.97
Rot. Bonds6

About 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide

5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide (PubChem CID 122289847) has the molecular formula C16H16BrN7O and a molecular weight of 402.26 g/mol. Its IUPAC name is 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
PubChem CID122289847
Molecular FormulaC16H16BrN7O
Molecular Weight402.26 g/mol
Exact Mass401.06
IUPAC Name5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
SMILESCc1nc(NCCNC(=O)c2cncc(Br)c2)cc(-n2cccn2)n1
InChIInChI=1S/C16H16BrN7O/c1-11-22-14(8-15(23-11)24-6-2-3-21-24)19-4-5-20-16(25)12-7-13(17)10-18-9-12/h2-3,6-10H,4-5H2,1H3,(H,20,25)(H,19,22,23)
InChIKeyJNSSAMUHHHZCSR-UHFFFAOYSA-N
XLogP1.97
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide (CID 122289847) is 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide is Cc1nc(NCCNC(=O)c2cncc(Br)c2)cc(-n2cccn2)n1.
What is the InChIKey of 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide?
The InChIKey is JNSSAMUHHHZCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7O/c1-11-22-14(8-15(23-11)24-6-2-3-21-24)19-4-5-20-16(25)12-7-13(17)10-18-9-12/h2-3,6-10H,4-5H2,1H3,(H,20,25)(H,19,22,23).
What are the key properties of 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide?
5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide has a molecular weight of 402.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 122289847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).