2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide

C30H33ClF2N6O2S — CID 138676594

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCCc1c(F)c(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H33ClF2N6O2S/c1-5-21-27(33)23(14-18-16-34-30(37-28(18)21)36-19-10-12-20(13-11-19)39(3)4)22-15-25(32)29(35-17(22)2)38-42(40,41)26-9-7-6-8-24(26)31/h6-9,14-16,19-20H,5,10-13H2,1-4H3,(H,35,38)(H,34,36,37)
InChIKeyDENZGWJDGXTURS-UHFFFAOYSA-N
MW615.15 g/mol
LogP6.58
Rot. Bonds8

About 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide (PubChem CID 138676594) has the molecular formula C30H33ClF2N6O2S and a molecular weight of 615.15 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
PubChem CID138676594
Molecular FormulaC30H33ClF2N6O2S
Molecular Weight615.15 g/mol
Exact Mass614.20
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCCc1c(F)c(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H33ClF2N6O2S/c1-5-21-27(33)23(14-18-16-34-30(37-28(18)21)36-19-10-12-20(13-11-19)39(3)4)22-15-25(32)29(35-17(22)2)38-42(40,41)26-9-7-6-8-24(26)31/h6-9,14-16,19-20H,5,10-13H2,1-4H3,(H,35,38)(H,34,36,37)
InChIKeyDENZGWJDGXTURS-UHFFFAOYSA-N
XLogP6.58
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.15
LogP ≤ 56.58
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]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide (CID 138676594) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide is CCc1c(F)c(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
The InChIKey is DENZGWJDGXTURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2S/c1-5-21-27(33)23(14-18-16-34-30(37-28(18)21)36-19-10-12-20(13-11-19)39(3)4)22-15-25(32)29(35-17(22)2)38-42(40,41)26-9-7-6-8-24(26)31/h6-9,14-16,19-20H,5,10-13H2,1-4H3,(H,35,38)(H,34,36,37).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide has a molecular weight of 615.15 g/mol, XLogP of 6.58, 8 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]-8-ethyl-7-fluoroquinazolin-6-yl]-3-fluoro-6-methyl-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).