3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C30H36F2N8O — CID 139410224

About 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 139410224) has the molecular formula C30H36F2N8O and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 139410224
• Molecular Formula: C30H36F2N8O
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.30
• IUPAC Name: 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21
• InChI: InChI=1S/C30H36F2N8O/c1-19(2)40-13-14-41-29-23(31)15-21(16-26(29)40)28-24(32)18-34-30(37-28)36-27-6-5-22(25(17-33)35-27)20-7-9-39(10-8-20)12-11-38(3)4/h5-6,15-16,18-20H,7-14H2,1-4H3,(H,34,35,36,37)
• InChIKey: YXFXNUTTZYYKSU-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 139410224) is 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

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

The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21.

What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?

The InChIKey is YXFXNUTTZYYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O/c1-19(2)40-13-14-41-29-23(31)15-21(16-26(29)40)28-24(32)18-34-30(37-28)36-27-6-5-22(25(17-33)35-27)20-7-9-39(10-8-20)12-11-38(3)4/h5-6,15-16,18-20H,7-14H2,1-4H3,(H,34,35,36,37).

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

3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 562.67 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 139410224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).