6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile

C27H28F3N7O — CID 139410500

About 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile

6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile (PubChem CID 139410500) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
• PubChem CID: 139410500
• Molecular Formula: C27H28F3N7O
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.23
• IUPAC Name: 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile
• SMILES: CC(C)N1CC(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(C#N)n4)ncc3F)cc21
• InChI: InChI=1S/C27H28F3N7O/c1-15(2)37-14-23(30)38-26-19(28)10-17(11-22(26)37)25-20(29)13-32-27(35-25)34-24-5-4-18(21(12-31)33-24)16-6-8-36(3)9-7-16/h4-5,10-11,13,15-16,23H,6-9,14H2,1-3H3,(H,32,33,34,35)
• InChIKey: BQBOOJUXTXPESI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

The IUPAC name of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile (CID 139410500) is 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

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

What is the InChIKey of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

The InChIKey is BQBOOJUXTXPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-15(2)37-14-23(30)38-26-19(28)10-17(11-22(26)37)25-20(29)13-32-27(35-25)34-24-5-4-18(21(12-31)33-24)16-6-8-36(3)9-7-16/h4-5,10-11,13,15-16,23H,6-9,14H2,1-3H3,(H,32,33,34,35).

What are the key properties of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile?

6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile has a molecular weight of 523.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-(1-methylpiperidin-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 139410500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).