5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine

C31H37F2N5O2 — CID 163571856

About 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 163571856) has the molecular formula C31H37F2N5O2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 163571856
• Molecular Formula: C31H37F2N5O2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.29
• IUPAC Name: 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(OC)c2OC1(C)C
• InChI: InChI=1S/C31H37F2N5O2/c1-18(2)38-19(3)31(4,5)40-29-26(38)14-21(15-27(29)39-7)28-25(33)17-34-30(36-28)35-22-8-9-23(24(32)16-22)20-10-12-37(6)13-11-20/h8-9,14-18,20H,3,10-13H2,1-2,4-7H3,(H,34,35,36)
• InChIKey: LMBQKLHSFUOCGH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 163571856) is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine is C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(OC)c2OC1(C)C.

What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

The InChIKey is LMBQKLHSFUOCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O2/c1-18(2)38-19(3)31(4,5)40-29-26(38)14-21(15-27(29)39-7)28-25(33)17-34-30(36-28)35-22-8-9-23(24(32)16-22)20-10-12-37(6)13-11-20/h8-9,14-18,20H,3,10-13H2,1-2,4-7H3,(H,34,35,36).

What are the key properties of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine?

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 549.67 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 163571856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).