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

C27H26FN9O2 — CID 118162654

About N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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-(4-methylpiperazin-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 118162654) has the molecular formula C27H26FN9O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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 Name: N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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: 118162654
• Molecular Formula: C27H26FN9O2
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[4-fluoro-3-[6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccc(N6CCN(C)CC6)nc5)cn4n3)c2)o1
• InChI: InChI=1S/C27H26FN9O2/c1-16-24(39-17(2)31-16)26(38)32-20-5-6-22(28)21(12-20)25-33-27-30-14-19(15-37(27)34-25)18-4-7-23(29-13-18)36-10-8-35(3)9-11-36/h4-7,12-15H,8-11H2,1-3H3,(H,32,38)
• InChIKey: JPWJJCCKAOODGA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 117.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 118162654) is N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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(N6CCN(C)CC6)nc5)cn4n3)c2)o1.

What is the InChIKey of N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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 JPWJJCCKAOODGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O2/c1-16-24(39-17(2)31-16)26(38)32-20-5-6-22(28)21(12-20)25-33-27-30-14-19(15-37(27)34-25)18-4-7-23(29-13-18)36-10-8-35(3)9-11-36/h4-7,12-15H,8-11H2,1-3H3,(H,32,38).

What are the key properties of N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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-(4-methylpiperazin-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 527.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[6-[6-(4-methylpiperazin-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 118162654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).