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

C29H31ClFN5O3S — CID 159456072

IUPAC1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H31ClFN5O3S/c1-36(2)21-11-9-20(10-12-21)33-29-32-16-19-14-18(8-13-25(19)35-29)22-15-24(31)26(34-28(22)39-3)17-40(37,38)27-7-5-4-6-23(27)30/h4-8,13-16,20-21H,9-12,17H2,1-3H3,(H,32,33,35)
InChIKeyUYFQRXUKQGNBCV-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.75
Rot. Bonds8

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

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 159456072) has the molecular formula C29H31ClFN5O3S and a molecular weight of 584.12 g/mol. Its IUPAC name is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-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]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID159456072
Molecular FormulaC29H31ClFN5O3S
Molecular Weight584.12 g/mol
Exact Mass583.18
IUPAC Name1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C29H31ClFN5O3S/c1-36(2)21-11-9-20(10-12-21)33-29-32-16-19-14-18(8-13-25(19)35-29)22-15-24(31)26(34-28(22)39-3)17-40(37,38)27-7-5-4-6-23(27)30/h4-8,13-16,20-21H,9-12,17H2,1-3H3,(H,32,33,35)
InChIKeyUYFQRXUKQGNBCV-UHFFFAOYSA-N
XLogP5.75
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[5-(2-amino-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 76328473
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-[2-(dimethylamino)ethylamino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 145968600
N-[5-[4-[3-(dimethylamino)propylamino]quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 145970875
N-[5-[4-(4-fluoroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]ethanesulfonamide
CID 145978448
N-[5-[4-(3-fluoroanilino)quinazolin-6-yl]-2-methoxy-3-pyridinyl]ethanesulfonamide
CID 145978680
US11840523, Lbc-00004 05
CID 137351762
US11840523, Lbc-00004 08
CID 163302466

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-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]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 159456072) is 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-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]quinazolin-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]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is UYFQRXUKQGNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3S/c1-36(2)21-11-9-20(10-12-21)33-29-32-16-19-14-18(8-13-25(19)35-29)22-15-24(31)26(34-28(22)39-3)17-40(37,38)27-7-5-4-6-23(27)30/h4-8,13-16,20-21H,9-12,17H2,1-3H3,(H,32,33,35).
What are the key properties of 1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 584.12 g/mol, XLogP of 5.75, 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]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 159456072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).