5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C27H27ClF2N6O3S — CID 169156260

IUPAC5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNC1CCC(Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)c5cc(Cl)cnc5OC)c4F)ccc3n2)CC1
InChIInChI=1S/C27H27ClF2N6O3S/c1-31-18-4-6-19(7-5-18)34-27-33-13-16-11-15(3-9-21(16)35-27)24-20(29)8-10-22(25(24)30)36-40(37,38)23-12-17(28)14-32-26(23)39-2/h3,8-14,18-19,31,36H,4-7H2,1-2H3,(H,33,34,35)
InChIKeySDAMKASTVGAJOO-UHFFFAOYSA-N
MW589.07 g/mol
LogP5.38
Rot. Bonds8

About 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 169156260) has the molecular formula C27H27ClF2N6O3S and a molecular weight of 589.07 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID169156260
Molecular FormulaC27H27ClF2N6O3S
Molecular Weight589.07 g/mol
Exact Mass588.15
IUPAC Name5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNC1CCC(Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)c5cc(Cl)cnc5OC)c4F)ccc3n2)CC1
InChIInChI=1S/C27H27ClF2N6O3S/c1-31-18-4-6-19(7-5-18)34-27-33-13-16-11-15(3-9-21(16)35-27)24-20(29)8-10-22(25(24)30)36-40(37,38)23-12-17(28)14-32-26(23)39-2/h3,8-14,18-19,31,36H,4-7H2,1-2H3,(H,33,34,35)
InChIKeySDAMKASTVGAJOO-UHFFFAOYSA-N
XLogP5.38
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 169156260) is 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is CNC1CCC(Nc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)c5cc(Cl)cnc5OC)c4F)ccc3n2)CC1.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is SDAMKASTVGAJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N6O3S/c1-31-18-4-6-19(7-5-18)34-27-33-13-16-11-15(3-9-21(16)35-27)24-20(29)8-10-22(25(24)30)36-40(37,38)23-12-17(28)14-32-26(23)39-2/h3,8-14,18-19,31,36H,4-7H2,1-2H3,(H,33,34,35).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 589.07 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 169156260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).