2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide

C30H33ClF2N6O2S — CID 138676626

IUPAC2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C30H33ClF2N6O2S/c1-18-23(13-14-27(35-18)38-42(40,41)26-8-6-5-7-25(26)31)19-15-20-17-34-29(37-28(20)24(16-19)30(2,32)33)36-21-9-11-22(12-10-21)39(3)4/h5-8,13-17,21-22H,9-12H2,1-4H3,(H,35,38)(H,34,36,37)
InChIKeyMUHHESGTMQZXCK-UHFFFAOYSA-N
MW615.15 g/mol
LogP6.85
Rot. Bonds8

About 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide (PubChem CID 138676626) has the molecular formula C30H33ClF2N6O2S and a molecular weight of 615.15 g/mol. Its IUPAC name is 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
PubChem CID138676626
Molecular FormulaC30H33ClF2N6O2S
Molecular Weight615.15 g/mol
Exact Mass614.20
IUPAC Name2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C30H33ClF2N6O2S/c1-18-23(13-14-27(35-18)38-42(40,41)26-8-6-5-7-25(26)31)19-15-20-17-34-29(37-28(20)24(16-19)30(2,32)33)36-21-9-11-22(12-10-21)39(3)4/h5-8,13-17,21-22H,9-12H2,1-4H3,(H,35,38)(H,34,36,37)
InChIKeyMUHHESGTMQZXCK-UHFFFAOYSA-N
XLogP6.85
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 ≤ 56.85
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-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide (CID 138676626) is 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The InChIKey is MUHHESGTMQZXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2S/c1-18-23(13-14-27(35-18)38-42(40,41)26-8-6-5-7-25(26)31)19-15-20-17-34-29(37-28(20)24(16-19)30(2,32)33)36-21-9-11-22(12-10-21)39(3)4/h5-8,13-17,21-22H,9-12H2,1-4H3,(H,35,38)(H,34,36,37).
What are the key properties of 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide has a molecular weight of 615.15 g/mol, XLogP of 6.85, 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-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).