2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

C32H27Cl2F2N7O4S2 — CID 166081661

IUPAC2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
SMILESCN(C)CCCS(=O)(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12
InChIInChI=1S/C32H27Cl2F2N7O4S2/c1-42(2)15-6-16-48(44,45)26-17-43(24-9-4-3-7-19(24)26)27-14-13-23-31(39-27)32(38-18-37-23)40-30-21(35)11-12-22(29(30)36)41-49(46,47)25-10-5-8-20(33)28(25)34/h3-5,7-14,17-18,41H,6,15-16H2,1-2H3,(H,37,38,40)
InChIKeySXGHFDDUOQLRBQ-UHFFFAOYSA-N
MW746.65 g/mol
LogP6.82
Rot. Bonds11

About 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 166081661) has the molecular formula C32H27Cl2F2N7O4S2 and a molecular weight of 746.65 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
PubChem CID166081661
Molecular FormulaC32H27Cl2F2N7O4S2
Molecular Weight746.65 g/mol
Exact Mass745.09
IUPAC Name2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
SMILESCN(C)CCCS(=O)(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12
InChIInChI=1S/C32H27Cl2F2N7O4S2/c1-42(2)15-6-16-48(44,45)26-17-43(24-9-4-3-7-19(24)26)27-14-13-23-31(39-27)32(38-18-37-23)40-30-21(35)11-12-22(29(30)36)41-49(46,47)25-10-5-8-20(33)28(25)34/h3-5,7-14,17-18,41H,6,15-16H2,1-2H3,(H,37,38,40)
InChIKeySXGHFDDUOQLRBQ-UHFFFAOYSA-N
XLogP6.82
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.65
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (CID 166081661) is 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is CN(C)CCCS(=O)(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12.
What is the InChIKey of 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
The InChIKey is SXGHFDDUOQLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2F2N7O4S2/c1-42(2)15-6-16-48(44,45)26-17-43(24-9-4-3-7-19(24)26)27-14-13-23-31(39-27)32(38-18-37-23)40-30-21(35)11-12-22(29(30)36)41-49(46,47)25-10-5-8-20(33)28(25)34/h3-5,7-14,17-18,41H,6,15-16H2,1-2H3,(H,37,38,40).
What are the key properties of 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?
2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 746.65 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[3-[[6-[3-[3-(dimethylamino)propylsulfonyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166081661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).