N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide

C33H31F3N8O4S — CID 171459624

IUPACN-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N(CCCO)CCCO)cccc54)nc23)c1F
InChIInChI=1S/C33H31F3N8O4S/c1-20-21(34)6-2-9-27(20)49(47,48)42-23-11-10-22(35)30(29(23)36)41-33-31-24(37-18-38-33)12-13-28(40-31)44-19-39-32-25(7-3-8-26(32)44)43(14-4-16-45)15-5-17-46/h2-3,6-13,18-19,42,45-46H,4-5,14-17H2,1H3,(H,37,38,41)
InChIKeyMVCMCXDCUUAUIV-UHFFFAOYSA-N
MW692.72 g/mol
LogP5.21
Rot. Bonds13

About N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide

N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 171459624) has the molecular formula C33H31F3N8O4S and a molecular weight of 692.72 g/mol. Its IUPAC name is N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
PubChem CID171459624
Molecular FormulaC33H31F3N8O4S
Molecular Weight692.72 g/mol
Exact Mass692.21
IUPAC NameN-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N(CCCO)CCCO)cccc54)nc23)c1F
InChIInChI=1S/C33H31F3N8O4S/c1-20-21(34)6-2-9-27(20)49(47,48)42-23-11-10-22(35)30(29(23)36)41-33-31-24(37-18-38-33)12-13-28(40-31)44-19-39-32-25(7-3-8-26(32)44)43(14-4-16-45)15-5-17-46/h2-3,6-13,18-19,42,45-46H,4-5,14-17H2,1H3,(H,37,38,41)
InChIKeyMVCMCXDCUUAUIV-UHFFFAOYSA-N
XLogP5.21
TPSA158.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]benzimidazol-4-yl]-(3-hydroxypropyl)amino]propan-1-ol
CID 166081629
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 172879102
3-chloro-N-[2,4-difluoro-3-[[6-(4-phenylmethoxybenzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 166081461
N-[2,4-difluoro-3-[[6-[4-(2-isocyanoethyl)imidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459523
N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 171459586
N-[3-[[6-(benzimidazol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chloro-6-methylbenzenesulfonamide
CID 172879108
N-[2,4-difluoro-3-[[6-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
CID 166081668
N-[2,4-difluoro-3-[[6-[4-(hydroxymethyl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methyl-N-(2-trimethylsilylethoxymethyl)benzenesulfonamide
CID 171459642
2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide
CID 166081847
N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
CID 166081449
4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid
CID 166081393
N-[3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,4-difluorophenyl]-3-fluoro-4-methoxy-2-methylbenzenesulfonamide
CID 166081396

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide (CID 171459624) is N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N(CCCO)CCCO)cccc54)nc23)c1F.
What is the InChIKey of N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is MVCMCXDCUUAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O4S/c1-20-21(34)6-2-9-27(20)49(47,48)42-23-11-10-22(35)30(29(23)36)41-33-31-24(37-18-38-33)12-13-28(40-31)44-19-39-32-25(7-3-8-26(32)44)43(14-4-16-45)15-5-17-46/h2-3,6-13,18-19,42,45-46H,4-5,14-17H2,1H3,(H,37,38,41).
What are the key properties of N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide?
N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 692.72 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-[bis(3-hydroxypropyl)amino]benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 171459624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).