N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C26H24FN9O2 — CID 118162625

IUPACN-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(N6CCNCC6)nc5)cn4n3)c2)o1
InChIInChI=1S/C26H24FN9O2/c1-15-23(38-16(2)31-15)25(37)32-19-4-5-21(27)20(11-19)24-33-26-30-13-18(14-36(26)34-24)17-3-6-22(29-12-17)35-9-7-28-8-10-35/h3-6,11-14,28H,7-10H2,1-2H3,(H,32,37)
InChIKeyKTDQEQUDQAGYNA-UHFFFAOYSA-N
MW513.54 g/mol
LogP3.26
Rot. Bonds5

About N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 118162625) has the molecular formula C26H24FN9O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID118162625
Molecular FormulaC26H24FN9O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC NameN-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(N6CCNCC6)nc5)cn4n3)c2)o1
InChIInChI=1S/C26H24FN9O2/c1-15-23(38-16(2)31-15)25(37)32-19-4-5-21(27)20(11-19)24-33-26-30-13-18(14-36(26)34-24)17-3-6-22(29-12-17)35-9-7-28-8-10-35/h3-6,11-14,28H,7-10H2,1-2H3,(H,32,37)
InChIKeyKTDQEQUDQAGYNA-UHFFFAOYSA-N
XLogP3.26
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 118162625) is N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(N6CCNCC6)nc5)cn4n3)c2)o1.
What is the InChIKey of N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is KTDQEQUDQAGYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9O2/c1-15-23(38-16(2)31-15)25(37)32-19-4-5-21(27)20(11-19)24-33-26-30-13-18(14-36(26)34-24)17-3-6-22(29-12-17)35-9-7-28-8-10-35/h3-6,11-14,28H,7-10H2,1-2H3,(H,32,37).
What are the key properties of N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-(6-piperazin-1-yl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 118162625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).