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

C28H29F2N5O5S — CID 135197598

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOCC3)c2n1
InChIInChI=1S/C28H29F2N5O5S/c1-16-21-10-18(12-24(26(21)34-28(31-2)33-16)40-15-17-6-8-39-9-7-17)19-11-23(27(38-3)32-14-19)35-41(36,37)25-5-4-20(29)13-22(25)30/h4-5,10-14,17,35H,6-9,15H2,1-3H3,(H,31,33,34)
InChIKeyNAUZHEXCXBVBFU-UHFFFAOYSA-N
MW585.63 g/mol
LogP4.93
Rot. Bonds9

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

2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197598) has the molecular formula C28H29F2N5O5S and a molecular weight of 585.63 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197598
Molecular FormulaC28H29F2N5O5S
Molecular Weight585.63 g/mol
Exact Mass585.19
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOCC3)c2n1
InChIInChI=1S/C28H29F2N5O5S/c1-16-21-10-18(12-24(26(21)34-28(31-2)33-16)40-15-17-6-8-39-9-7-17)19-11-23(27(38-3)32-14-19)35-41(36,37)25-5-4-20(29)13-22(25)30/h4-5,10-14,17,35H,6-9,15H2,1-3H3,(H,31,33,34)
InChIKeyNAUZHEXCXBVBFU-UHFFFAOYSA-N
XLogP4.93
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197598) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)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-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOCC3)c2n1.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is NAUZHEXCXBVBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O5S/c1-16-21-10-18(12-24(26(21)34-28(31-2)33-16)40-15-17-6-8-39-9-7-17)19-11-23(27(38-3)32-14-19)35-41(36,37)25-5-4-20(29)13-22(25)30/h4-5,10-14,17,35H,6-9,15H2,1-3H3,(H,31,33,34).
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 585.63 g/mol, XLogP of 4.93, 9 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-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).