5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide

C28H29ClF2N6O3S — CID 169156222

IUPAC5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NC4CCC(N(C)C)CC4)ncc3c2)c1F
InChIInChI=1S/C28H29ClF2N6O3S/c1-37(2)20-7-5-19(6-8-20)34-28-33-14-17-12-16(4-10-22(17)35-28)25-21(30)9-11-23(26(25)31)36-41(38,39)24-13-18(29)15-32-27(24)40-3/h4,9-15,19-20,36H,5-8H2,1-3H3,(H,33,34,35)
InChIKeyYVZUQQCDJPOGJX-UHFFFAOYSA-N
MW603.10 g/mol
LogP5.72
Rot. Bonds8

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

5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 169156222) has the molecular formula C28H29ClF2N6O3S and a molecular weight of 603.10 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID169156222
Molecular FormulaC28H29ClF2N6O3S
Molecular Weight603.10 g/mol
Exact Mass602.17
IUPAC Name5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NC4CCC(N(C)C)CC4)ncc3c2)c1F
InChIInChI=1S/C28H29ClF2N6O3S/c1-37(2)20-7-5-19(6-8-20)34-28-33-14-17-12-16(4-10-22(17)35-28)25-21(30)9-11-23(26(25)31)36-41(38,39)24-13-18(29)15-32-27(24)40-3/h4,9-15,19-20,36H,5-8H2,1-3H3,(H,33,34,35)
InChIKeyYVZUQQCDJPOGJX-UHFFFAOYSA-N
XLogP5.72
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide (CID 169156222) is 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NC4CCC(N(C)C)CC4)ncc3c2)c1F.
What is the InChIKey of 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is YVZUQQCDJPOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3S/c1-37(2)20-7-5-19(6-8-20)34-28-33-14-17-12-16(4-10-22(17)35-28)25-21(30)9-11-23(26(25)31)36-41(38,39)24-13-18(29)15-32-27(24)40-3/h4,9-15,19-20,36H,5-8H2,1-3H3,(H,33,34,35).
What are the key properties of 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 603.10 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 169156222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).