2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C27H27F2N5O5S — CID 135197577

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197577) has the molecular formula C27H27F2N5O5S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 135197577
• Molecular Formula: C27H27F2N5O5S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.17
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
• InChI: InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)
• InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197577) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is IEDGFXCUFJCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33).

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).