N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine

C21H18FN9 — CID 118143139

IUPACN-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(NCc4ccccc4)nnc3c2)n1
InChIInChI=1S/C21H18FN9/c1-30-18(8-10-25-30)27-20-23-9-7-16(26-20)15-11-17(22)31-19(12-15)28-29-21(31)24-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)(H,23,26,27)
InChIKeyRDMXGCBAKANAAI-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.41
Rot. Bonds6

About N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine

N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine (PubChem CID 118143139) has the molecular formula C21H18FN9 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine.

Molecular Properties

Compound NameN-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
PubChem CID118143139
Molecular FormulaC21H18FN9
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
SMILESCn1nccc1Nc1nccc(-c2cc(F)n3c(NCc4ccccc4)nnc3c2)n1
InChIInChI=1S/C21H18FN9/c1-30-18(8-10-25-30)27-20-23-9-7-16(26-20)15-11-17(22)31-19(12-15)28-29-21(31)24-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)(H,23,26,27)
InChIKeyRDMXGCBAKANAAI-UHFFFAOYSA-N
XLogP3.41
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The IUPAC name of N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine (CID 118143139) is N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine.
What is the SMILES notation for N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The canonical SMILES for N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine is Cn1nccc1Nc1nccc(-c2cc(F)n3c(NCc4ccccc4)nnc3c2)n1.
What is the InChIKey of N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
The InChIKey is RDMXGCBAKANAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN9/c1-30-18(8-10-25-30)27-20-23-9-7-16(26-20)15-11-17(22)31-19(12-15)28-29-21(31)24-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)(H,23,26,27).
What are the key properties of N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine?
N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine has a molecular weight of 415.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine is sourced from PubChem (CID 118143139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).