1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C30H31ClF3N5O3S — CID 148853990

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C30H31ClF3N5O3S/c1-39(2)22-11-8-20(9-12-22)37-29-35-16-19-14-18(15-24(27(19)38-29)30(32,33)34)23-13-10-21(36-28(23)42-3)17-43(40,41)26-7-5-4-6-25(26)31/h4-7,10,13-16,20,22H,8-9,11-12,17H2,1-3H3,(H,35,37,38)
InChIKeyOXZPIJMYTXWEHY-UHFFFAOYSA-N
MW634.12 g/mol
LogP6.63
Rot. Bonds8

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 148853990) has the molecular formula C30H31ClF3N5O3S and a molecular weight of 634.12 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID148853990
Molecular FormulaC30H31ClF3N5O3S
Molecular Weight634.12 g/mol
Exact Mass633.18
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C30H31ClF3N5O3S/c1-39(2)22-11-8-20(9-12-22)37-29-35-16-19-14-18(15-24(27(19)38-29)30(32,33)34)23-13-10-21(36-28(23)42-3)17-43(40,41)26-7-5-4-6-25(26)31/h4-7,10,13-16,20,22H,8-9,11-12,17H2,1-3H3,(H,35,37,38)
InChIKeyOXZPIJMYTXWEHY-UHFFFAOYSA-N
XLogP6.63
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.12
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

N-[5-[4-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 145969434
N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]ethanesulfonamide
CID 145976442
US11840523, Lbc-00004 07
CID 163302460
US11840523, Lbc-00004 06
CID 163302461
N-[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]butane-1-sulfonamide
CID 145963908
N-[5-[4-[3-(dimethylamino)propylamino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 145970875
US11840523, Lbc-00004 05
CID 137351762
US11840523, Lbc-00004 08
CID 163302466
US20250340530, Comparative Example 1
CID 156833099
US11912668, Example 33
CID 156833297
US11912668, Example 36
CID 163368989
US11912668, Example 37
CID 163369099

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 148853990) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is OXZPIJMYTXWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3S/c1-39(2)22-11-8-20(9-12-22)37-29-35-16-19-14-18(15-24(27(19)38-29)30(32,33)34)23-13-10-21(36-28(23)42-3)17-43(40,41)26-7-5-4-6-25(26)31/h4-7,10,13-16,20,22H,8-9,11-12,17H2,1-3H3,(H,35,37,38).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 634.12 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 148853990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).