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

C26H27F2N7O — CID 139389980

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

6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile (PubChem CID 139389980) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile
• PubChem CID: 139389980
• Molecular Formula: C26H27F2N7O
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)c(C#N)n4)ncc3F)cc21
• InChI: InChI=1S/C26H27F2N7O/c1-15(2)35-9-10-36-25-19(27)11-17(12-22(25)35)24-20(28)14-31-26(34-24)33-23-4-3-18(21(13-29)32-23)16-5-7-30-8-6-16/h3-4,11-12,14-16,30H,5-10H2,1-2H3,(H,31,32,33,34)
• InChIKey: ZMUDPWZTHFFLFB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 98.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile (CID 139389980) is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile.

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

The canonical SMILES for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)c(C#N)n4)ncc3F)cc21.

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

The InChIKey is ZMUDPWZTHFFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c1-15(2)35-9-10-36-25-19(27)11-17(12-22(25)35)24-20(28)14-31-26(34-24)33-23-4-3-18(21(13-29)32-23)16-5-7-30-8-6-16/h3-4,11-12,14-16,30H,5-10H2,1-2H3,(H,31,32,33,34).

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

6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile has a molecular weight of 491.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-piperidin-4-ylpyridine-2-carbonitrile is sourced from PubChem (CID 139389980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).