6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile

C27H27F4N7O — CID 139409987

About 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile

6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile (PubChem CID 139409987) has the molecular formula C27H27F4N7O and a molecular weight of 541.55 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
• PubChem CID: 139409987
• Molecular Formula: C27H27F4N7O
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.22
• IUPAC Name: 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
• SMILES: CC(C)N1CC(F)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C#N)n4)ncc3F)cc21
• InChI: InChI=1S/C27H27F4N7O/c1-15(2)38-14-27(30,31)39-25-19(28)10-17(11-22(25)38)24-20(29)13-33-26(36-24)35-23-5-4-18(21(12-32)34-23)16-6-8-37(3)9-7-16/h4-5,10-11,13,15-16H,6-9,14H2,1-3H3,(H,33,34,35,36)
• InChIKey: CALYYLXDLSMLBM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

The IUPAC name of 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile (CID 139409987) is 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

The canonical SMILES for 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile is CC(C)N1CC(F)(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C#N)n4)ncc3F)cc21.

What is the InChIKey of 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

The InChIKey is CALYYLXDLSMLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O/c1-15(2)38-14-27(30,31)39-25-19(28)10-17(11-22(25)38)24-20(29)13-33-26(36-24)35-23-5-4-18(21(12-32)34-23)16-6-8-37(3)9-7-16/h4-5,10-11,13,15-16H,6-9,14H2,1-3H3,(H,33,34,35,36).

What are the key properties of 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile has a molecular weight of 541.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 139409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).