3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide

C26H28ClN5O5S — CID 23122712

IUPAC3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2nc3ncncc3cc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C26H28ClN5O5S/c1-17-20(27)6-5-7-24(17)38(33,34)31-21-13-19-14-28-16-29-25(19)30-26(21)37-15-18-8-9-22(35-4)23(12-18)36-11-10-32(2)3/h5-9,12-14,16,31H,10-11,15H2,1-4H3
InChIKeyUYUHFKDOLWEFRO-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.32
Rot. Bonds11

About 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide

3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide (PubChem CID 23122712) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide
PubChem CID23122712
Molecular FormulaC26H28ClN5O5S
Molecular Weight558.06 g/mol
Exact Mass557.15
IUPAC Name3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(COc2nc3ncncc3cc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C
InChIInChI=1S/C26H28ClN5O5S/c1-17-20(27)6-5-7-24(17)38(33,34)31-21-13-19-14-28-16-29-25(19)30-26(21)37-15-18-8-9-22(35-4)23(12-18)36-11-10-32(2)3/h5-9,12-14,16,31H,10-11,15H2,1-4H3
InChIKeyUYUHFKDOLWEFRO-UHFFFAOYSA-N
XLogP4.32
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-5-yl]-2-methylbenzenesulfonamide
CID 23122710
3-chloro-N-[5-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrimidin-4-yl]-2-methylbenzenesulfonamide
CID 23122477
3-chloro-N-[4-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122626
3-chloro-N-[2-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-methylbenzenesulfonamide
CID 23122571
3-chloro-N-[2-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzenesulfonamide
CID 23122652
3-chloro-N-[6-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-b]pyrazin-7-yl]-2-methylbenzenesulfonamide
CID 23122602
3-chloro-2-methyl-N-[7-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methoxy]pyrido[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 23122673
3-chloro-N-[4-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 23122670
3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide
CID 23122950
3-chloro-N-[3-[(3,4-dimethoxyphenyl)methoxy]pyrido[2,3-b]pyrazin-2-yl]-2-methylbenzenesulfonamide
CID 23122823
3-chloro-N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-1,5-naphthyridin-2-yl]-2-methylbenzenesulfonamide
CID 23122744
3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide
CID 23122486

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide (CID 23122712) is 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide is COc1ccc(COc2nc3ncncc3cc2NS(=O)(=O)c2cccc(Cl)c2C)cc1OCCN(C)C.
What is the InChIKey of 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide?
The InChIKey is UYUHFKDOLWEFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c1-17-20(27)6-5-7-24(17)38(33,34)31-21-13-19-14-28-16-29-25(19)30-26(21)37-15-18-8-9-22(35-4)23(12-18)36-11-10-32(2)3/h5-9,12-14,16,31H,10-11,15H2,1-4H3.
What are the key properties of 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide has a molecular weight of 558.06 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[7-[[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).