N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C31H38F5N7O — CID 163992357

About N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine

N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 163992357) has the molecular formula C31H38F5N7O and a molecular weight of 619.68 g/mol. Its IUPAC name is N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 163992357
• Molecular Formula: C31H38F5N7O
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.31
• IUPAC Name: N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1
• InChI: InChI=1S/C31H38F5N7O/c1-18(2)43-17-19(3)44-28-23(32)14-21(15-25(28)43)27-24(33)16-37-30(40-27)39-26-7-6-22(29(38-26)31(34,35)36)20-8-10-42(11-9-20)13-12-41(4)5/h6-7,14-16,18-20H,8-13,17H2,1-5H3,(H,37,38,39,40)
• InChIKey: SKIQLGKGAODZBF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 163992357) is N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc(F)c2O1.

What is the InChIKey of N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The InChIKey is SKIQLGKGAODZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F5N7O/c1-18(2)43-17-19(3)44-28-23(32)14-21(15-25(28)43)27-24(33)16-37-30(40-27)39-26-7-6-22(29(38-26)31(34,35)36)20-8-10-42(11-9-20)13-12-41(4)5/h6-7,14-16,18-20H,8-13,17H2,1-5H3,(H,37,38,39,40).

What are the key properties of N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 619.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-6-(trifluoromethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 163992357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).