N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C26H29F2N5O — CID 139410003

About N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 139410003) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• PubChem CID: 139410003
• Molecular Formula: C26H29F2N5O
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• SMILES: CC1Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N(C(C)C)C1C
• InChI: InChI=1S/C26H29F2N5O/c1-14(2)33-15(3)16(4)34-25-21(27)10-19(11-23(25)33)24-22(28)13-30-26(32-24)31-20-6-5-18-12-29-8-7-17(18)9-20/h5-6,9-11,13-16,29H,7-8,12H2,1-4H3,(H,30,31,32)
• InChIKey: UAHAKFFDEAVNCF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 139410003) is N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

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

The canonical SMILES for N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CC1Oc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N(C(C)C)C1C.

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

The InChIKey is UAHAKFFDEAVNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-14(2)33-15(3)16(4)34-25-21(27)10-19(11-23(25)33)24-22(28)13-30-26(32-24)31-20-6-5-18-12-29-8-7-17(18)9-20/h5-6,9-11,13-16,29H,7-8,12H2,1-4H3,(H,30,31,32).

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

N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 465.55 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 139410003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).