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

C27H27F2N5O5S — CID 135197601

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOC3)c2n1
InChIInChI=1S/C27H27F2N5O5S/c1-15-20-8-17(10-23(25(20)33-27(30-2)32-15)39-14-16-6-7-38-13-16)18-9-22(26(37-3)31-12-18)34-40(35,36)24-5-4-19(28)11-21(24)29/h4-5,8-12,16,34H,6-7,13-14H2,1-3H3,(H,30,32,33)
InChIKeySSQLNSGGUMJLAL-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.54
Rot. Bonds9

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

2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197601) 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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197601
Molecular FormulaC27H27F2N5O5S
Molecular Weight571.61 g/mol
Exact Mass571.17
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOC3)c2n1
InChIInChI=1S/C27H27F2N5O5S/c1-15-20-8-17(10-23(25(20)33-27(30-2)32-15)39-14-16-6-7-38-13-16)18-9-22(26(37-3)31-12-18)34-40(35,36)24-5-4-19(28)11-21(24)29/h4-5,8-12,16,34H,6-7,13-14H2,1-3H3,(H,30,32,33)
InChIKeySSQLNSGGUMJLAL-UHFFFAOYSA-N
XLogP4.54
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.54
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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197601) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOC3)c2n1.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is SSQLNSGGUMJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5S/c1-15-20-8-17(10-23(25(20)33-27(30-2)32-15)39-14-16-6-7-38-13-16)18-9-22(26(37-3)31-12-18)34-40(35,36)24-5-4-19(28)11-21(24)29/h4-5,8-12,16,34H,6-7,13-14H2,1-3H3,(H,30,32,33).
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-2-(methylamino)-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 4.54, 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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).