tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate

C25H32FN9O2 — CID 118194543

IUPACtert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n12
InChIInChI=1S/C25H32FN9O2/c1-15(2)11-17(14-28-24(36)37-25(3,4)5)22-33-32-21-13-16(12-19(26)35(21)22)18-7-9-27-23(30-18)31-20-8-10-29-34(20)6/h7-10,12-13,15,17H,11,14H2,1-6H3,(H,28,36)(H,27,30,31)
InChIKeyHARDZNLDUPUIHW-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate

tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate (PubChem CID 118194543) has the molecular formula C25H32FN9O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate
PubChem CID118194543
Molecular FormulaC25H32FN9O2
Molecular Weight509.59 g/mol
Exact Mass509.27
IUPAC Nametert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n12
InChIInChI=1S/C25H32FN9O2/c1-15(2)11-17(14-28-24(36)37-25(3,4)5)22-33-32-21-13-16(12-19(26)35(21)22)18-7-9-27-23(30-18)31-20-8-10-29-34(20)6/h7-10,12-13,15,17H,11,14H2,1-6H3,(H,28,36)(H,27,30,31)
InChIKeyHARDZNLDUPUIHW-UHFFFAOYSA-N
XLogP4.46
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate (CID 118194543) is tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)c1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)cc(F)n12.
What is the InChIKey of tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate?
The InChIKey is HARDZNLDUPUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN9O2/c1-15(2)11-17(14-28-24(36)37-25(3,4)5)22-33-32-21-13-16(12-19(26)35(21)22)18-7-9-27-23(30-18)31-20-8-10-29-34(20)6/h7-10,12-13,15,17H,11,14H2,1-6H3,(H,28,36)(H,27,30,31).
What are the key properties of tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate?
tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate has a molecular weight of 509.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentyl]carbamate is sourced from PubChem (CID 118194543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).