1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C29H30ClF2N5O3S — CID 157297815

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H30ClF2N5O3S/c1-37(2)20-10-8-19(9-11-20)34-29-33-15-18-12-17(13-24(32)27(18)36-29)21-14-23(31)25(35-28(21)40-3)16-41(38,39)26-7-5-4-6-22(26)30/h4-7,12-15,19-20H,8-11,16H2,1-3H3,(H,33,34,36)
InChIKeyJWLFYTZTKQGAPM-UHFFFAOYSA-N
MW602.11 g/mol
LogP5.89
Rot. Bonds8

About 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 157297815) has the molecular formula C29H30ClF2N5O3S and a molecular weight of 602.11 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID157297815
Molecular FormulaC29H30ClF2N5O3S
Molecular Weight602.11 g/mol
Exact Mass601.17
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H30ClF2N5O3S/c1-37(2)20-10-8-19(9-11-20)34-29-33-15-18-12-17(13-24(32)27(18)36-29)21-14-23(31)25(35-28(21)40-3)16-41(38,39)26-7-5-4-6-22(26)30/h4-7,12-15,19-20H,8-11,16H2,1-3H3,(H,33,34,36)
InChIKeyJWLFYTZTKQGAPM-UHFFFAOYSA-N
XLogP5.89
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Launch Full Analysis

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]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 157297815) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is JWLFYTZTKQGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O3S/c1-37(2)20-10-8-19(9-11-20)34-29-33-15-18-12-17(13-24(32)27(18)36-29)21-14-23(31)25(35-28(21)40-3)16-41(38,39)26-7-5-4-6-22(26)30/h4-7,12-15,19-20H,8-11,16H2,1-3H3,(H,33,34,36).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 602.11 g/mol, XLogP of 5.89, 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]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 157297815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).