N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C23H23F2N7O3S — CID 156677445

About N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677445) has the molecular formula C23H23F2N7O3S and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• PubChem CID: 156677445
• Molecular Formula: C23H23F2N7O3S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
• SMILES: CNc1ncc(-c2nc(N)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(OC)c3n2)cn1
• InChI: InChI=1S/C23H23F2N7O3S/c1-27-23-28-11-14(12-29-23)22-30-20-16(21(26)31-22)9-13(10-18(20)35-2)15-5-3-6-17(19(15)25)32-36(33,34)8-4-7-24/h3,5-6,9-12,32H,4,7-8H2,1-2H3,(H2,26,30,31)(H,27,28,29)
• InChIKey: DTBHOHQLDRTQRP-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 145.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The IUPAC name of N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677445) is N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

What is the SMILES notation for N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The canonical SMILES for N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is CNc1ncc(-c2nc(N)c3cc(-c4cccc(NS(=O)(=O)CCCF)c4F)cc(OC)c3n2)cn1.

What is the InChIKey of N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

The InChIKey is DTBHOHQLDRTQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3S/c1-27-23-28-11-14(12-29-23)22-30-20-16(21(26)31-22)9-13(10-18(20)35-2)15-5-3-6-17(19(15)25)32-36(33,34)8-4-7-24/h3,5-6,9-12,32H,4,7-8H2,1-2H3,(H2,26,30,31)(H,27,28,29).

What are the key properties of N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?

N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 515.55 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).