2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide

C28H30ClFN6O2S — CID 138676641

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C28H30ClFN6O2S/c1-17-22(15-24(30)27(32-17)35-39(37,38)26-7-5-4-6-23(26)29)18-8-13-25-19(14-18)16-31-28(34-25)33-20-9-11-21(12-10-20)36(2)3/h4-8,13-16,20-21H,9-12H2,1-3H3,(H,32,35)(H,31,33,34)
InChIKeyJJJZLKINWMVXFR-UHFFFAOYSA-N
MW569.11 g/mol
LogP5.88
Rot. Bonds7

About 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide (PubChem CID 138676641) has the molecular formula C28H30ClFN6O2S and a molecular weight of 569.11 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
PubChem CID138676641
Molecular FormulaC28H30ClFN6O2S
Molecular Weight569.11 g/mol
Exact Mass568.18
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C28H30ClFN6O2S/c1-17-22(15-24(30)27(32-17)35-39(37,38)26-7-5-4-6-23(26)29)18-8-13-25-19(14-18)16-31-28(34-25)33-20-9-11-21(12-10-20)36(2)3/h4-8,13-16,20-21H,9-12H2,1-3H3,(H,32,35)(H,31,33,34)
InChIKeyJJJZLKINWMVXFR-UHFFFAOYSA-N
XLogP5.88
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide (CID 138676641) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The InChIKey is JJJZLKINWMVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O2S/c1-17-22(15-24(30)27(32-17)35-39(37,38)26-7-5-4-6-23(26)29)18-8-13-25-19(14-18)16-31-28(34-25)33-20-9-11-21(12-10-20)36(2)3/h4-8,13-16,20-21H,9-12H2,1-3H3,(H,32,35)(H,31,33,34).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide has a molecular weight of 569.11 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).