N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C29H33F2N7O4S — CID 118916308

About N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 118916308) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 118916308
• Molecular Formula: C29H33F2N7O4S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.23
• IUPAC Name: N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: CC(C)Oc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3C)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C29H33F2N7O4S/c1-17(2)42-24-13-19(21-6-4-7-23(25(21)31)37-43(39,40)11-5-8-30)12-22-26(24)35-27(20-14-33-29(32)34-15-20)36-28(22)38-9-10-41-16-18(38)3/h4,6-7,12-15,17-18,37H,5,8-11,16H2,1-3H3,(H2,32,33,34)
• InChIKey: KZLDMKLFOBDXRC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 145.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 118916308) is N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is CC(C)Oc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N3CCOCC3C)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The InChIKey is KZLDMKLFOBDXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-17(2)42-24-13-19(21-6-4-7-23(25(21)31)37-43(39,40)11-5-8-30)12-22-26(24)35-27(20-14-33-29(32)34-15-20)36-28(22)38-9-10-41-16-18(38)3/h4,6-7,12-15,17-18,37H,5,8-11,16H2,1-3H3,(H2,32,33,34).

What are the key properties of N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 613.69 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-aminopyrimidin-5-yl)-4-(3-methylmorpholin-4-yl)-8-propan-2-yloxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 118916308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).