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

C28H33F4N7O — CID 139410543

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

N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139410543) has the molecular formula C28H33F4N7O and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 139410543
• Molecular Formula: C28H33F4N7O
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CC(F)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C28H33F4N7O/c1-17(2)39-16-28(31,32)40-26-21(29)11-19(12-23(26)39)25-22(30)14-34-27(36-25)35-24-6-5-20(13-33-24)38-9-7-18(8-10-38)15-37(3)4/h5-6,11-14,17-18H,7-10,15-16H2,1-4H3,(H,33,34,35,36)
• InChIKey: XCADFKLVOVPNHW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139410543) is N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CC(F)(F)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CN(C)C)CC5)cn4)ncc3F)cc21.

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

The InChIKey is XCADFKLVOVPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O/c1-17(2)39-16-28(31,32)40-26-21(29)11-19(12-23(26)39)25-22(30)14-34-27(36-25)35-24-6-5-20(13-33-24)38-9-7-18(8-10-38)15-37(3)4/h5-6,11-14,17-18H,7-10,15-16H2,1-4H3,(H,33,34,35,36).

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

N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 559.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139410543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).