N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine

C30H34F3N5O — CID 163972961

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine (PubChem CID 163972961) has the molecular formula C30H34F3N5O and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine
• PubChem CID: 163972961
• Molecular Formula: C30H34F3N5O
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine
• SMILES: C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ccc3F)cc2N1C(C)C
• InChI: InChI=1S/C30H34F3N5O/c1-18(2)38-19(3)17-39-30-25(33)14-20(15-27(30)38)29-23(31)7-9-28(35-29)34-21-6-8-26(24(32)16-21)37-12-10-22(11-13-37)36(4)5/h6-9,14-16,18,22H,3,10-13,17H2,1-2,4-5H3,(H,34,35)
• InChIKey: IJIJEZFVMKXMOJ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 43.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine?

The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine (CID 163972961) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine.

What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine?

The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine is C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ccc3F)cc2N1C(C)C.

What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine?

The InChIKey is IJIJEZFVMKXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O/c1-18(2)38-19(3)17-39-30-25(33)14-20(15-27(30)38)29-23(31)7-9-28(35-29)34-21-6-8-26(24(32)16-21)37-12-10-22(11-13-37)36(4)5/h6-9,14-16,18,22H,3,10-13,17H2,1-2,4-5H3,(H,34,35).

What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine?

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine has a molecular weight of 537.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine is sourced from PubChem (CID 163972961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).