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

C30H33ClF2N6O3S — CID 138676705

IUPAC2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C30H33ClF2N6O3S/c1-30(32,33)23-16-18(15-19-17-34-29(37-27(19)23)35-20-9-11-21(12-10-20)39(2)3)22-13-14-26(36-28(22)42-4)38-43(40,41)25-8-6-5-7-24(25)31/h5-8,13-17,20-21H,9-12H2,1-4H3,(H,36,38)(H,34,35,37)
InChIKeyNOQWOQGHZWARSZ-UHFFFAOYSA-N
MW631.15 g/mol
LogP6.55
Rot. Bonds9

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

2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 138676705) has the molecular formula C30H33ClF2N6O3S and a molecular weight of 631.15 g/mol. Its IUPAC name is 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID138676705
Molecular FormulaC30H33ClF2N6O3S
Molecular Weight631.15 g/mol
Exact Mass630.20
IUPAC Name2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C30H33ClF2N6O3S/c1-30(32,33)23-16-18(15-19-17-34-29(37-27(19)23)35-20-9-11-21(12-10-20)39(2)3)22-13-14-26(36-28(22)42-4)38-43(40,41)25-8-6-5-7-24(25)31/h5-8,13-17,20-21H,9-12H2,1-4H3,(H,36,38)(H,34,35,37)
InChIKeyNOQWOQGHZWARSZ-UHFFFAOYSA-N
XLogP6.55
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 138676705) is 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-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-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(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-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is NOQWOQGHZWARSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3S/c1-30(32,33)23-16-18(15-19-17-34-29(37-27(19)23)35-20-9-11-21(12-10-20)39(2)3)22-13-14-26(36-28(22)42-4)38-43(40,41)25-8-6-5-7-24(25)31/h5-8,13-17,20-21H,9-12H2,1-4H3,(H,36,38)(H,34,35,37).
What are the key properties of 2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 631.15 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).