[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C26H28ClFN8O2 — CID 58255150

About [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 58255150) has the molecular formula C26H28ClFN8O2 and a molecular weight of 539.02 g/mol. Its IUPAC name is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
• PubChem CID: 58255150
• Molecular Formula: C26H28ClFN8O2
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.20
• IUPAC Name: [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5oc(C)nc5C)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C26H28ClFN8O2/c1-13-9-21(31-26-29-12-19(27)24(33-26)32-22-10-14(2)34-35-22)20(28)11-18(13)17-5-7-36(8-6-17)25(37)23-15(3)30-16(4)38-23/h9-12,17H,5-8H2,1-4H3,(H3,29,31,32,33,34,35)
• InChIKey: QFMZZTXSJCOVGM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 124.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?

The IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 58255150) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

What is the SMILES notation for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?

The canonical SMILES for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5oc(C)nc5C)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?

The InChIKey is QFMZZTXSJCOVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN8O2/c1-13-9-21(31-26-29-12-19(27)24(33-26)32-22-10-14(2)34-35-22)20(28)11-18(13)17-5-7-36(8-6-17)25(37)23-15(3)30-16(4)38-23/h9-12,17H,5-8H2,1-4H3,(H3,29,31,32,33,34,35).

What are the key properties of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 539.02 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 58255150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).