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

C28H29F2N5O5S — CID 135197590

IUPACN-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIInChI=1S/C28H29F2N5O5S/c1-4-31-28-33-16(2)21-11-17(13-24(26(21)34-28)40-20-7-9-39-10-8-20)18-12-23(27(38-3)32-15-18)35-41(36,37)25-6-5-19(29)14-22(25)30/h5-6,11-15,20,35H,4,7-10H2,1-3H3,(H,31,33,34)
InChIKeyCBAOPIOAFUZMKL-UHFFFAOYSA-N
MW585.63 g/mol
LogP5.08
Rot. Bonds9

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

N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197590) has the molecular formula C28H29F2N5O5S and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197590
Molecular FormulaC28H29F2N5O5S
Molecular Weight585.63 g/mol
Exact Mass585.19
IUPAC NameN-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIInChI=1S/C28H29F2N5O5S/c1-4-31-28-33-16(2)21-11-17(13-24(26(21)34-28)40-20-7-9-39-10-8-20)18-12-23(27(38-3)32-15-18)35-41(36,37)25-6-5-19(29)14-22(25)30/h5-6,11-15,20,35H,4,7-10H2,1-3H3,(H,31,33,34)
InChIKeyCBAOPIOAFUZMKL-UHFFFAOYSA-N
XLogP5.08
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197590) is N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1.
What is the InChIKey of N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is CBAOPIOAFUZMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O5S/c1-4-31-28-33-16(2)21-11-17(13-24(26(21)34-28)40-20-7-9-39-10-8-20)18-12-23(27(38-3)32-15-18)35-41(36,37)25-6-5-19(29)14-22(25)30/h5-6,11-15,20,35H,4,7-10H2,1-3H3,(H,31,33,34).
What are the key properties of N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 585.63 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(ethylamino)-4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).