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

C28H27ClF3N5O3S — CID 159933853

IUPAC4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C28H27ClF3N5O3S/c1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32/h2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37)
InChIKeyVJEVBDPLNBHRPY-UHFFFAOYSA-N
MW606.07 g/mol
LogP6.03
Rot. Bonds7

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

4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine (PubChem CID 159933853) has the molecular formula C28H27ClF3N5O3S and a molecular weight of 606.07 g/mol. Its IUPAC name is 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine
PubChem CID159933853
Molecular FormulaC28H27ClF3N5O3S
Molecular Weight606.07 g/mol
Exact Mass605.15
IUPAC Name4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1
InChIInChI=1S/C28H27ClF3N5O3S/c1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32/h2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37)
InChIKeyVJEVBDPLNBHRPY-UHFFFAOYSA-N
XLogP6.03
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.07
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2-amino-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 76328473
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
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
US11912668, Example 79
CID 164934596

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine (CID 159933853) is 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine is COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.
What is the InChIKey of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is VJEVBDPLNBHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3S/c1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32/h2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37).
What are the key properties of 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine?
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 606.07 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 159933853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).