N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide

C29H20ClF2N7O3S — CID 166081449

IUPACN-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESNCC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2ccccc12
InChIInChI=1S/C29H20ClF2N7O3S/c30-18-6-2-4-8-24(18)43(41,42)38-20-10-9-19(31)27(26(20)32)37-29-28-21(34-15-35-29)11-12-25(36-28)39-14-17(23(40)13-33)16-5-1-3-7-22(16)39/h1-12,14-15,38H,13,33H2,(H,34,35,37)
InChIKeyOWGGTJPDFUZARC-UHFFFAOYSA-N
MW620.04 g/mol
LogP5.59
Rot. Bonds8

About N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide

N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 166081449) has the molecular formula C29H20ClF2N7O3S and a molecular weight of 620.04 g/mol. Its IUPAC name is N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID166081449
Molecular FormulaC29H20ClF2N7O3S
Molecular Weight620.04 g/mol
Exact Mass619.10
IUPAC NameN-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide
SMILESNCC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2ccccc12
InChIInChI=1S/C29H20ClF2N7O3S/c30-18-6-2-4-8-24(18)43(41,42)38-20-10-9-19(31)27(26(20)32)37-29-28-21(34-15-35-29)11-12-25(36-28)39-14-17(23(40)13-33)16-5-1-3-7-22(16)39/h1-12,14-15,38H,13,33H2,(H,34,35,37)
InChIKeyOWGGTJPDFUZARC-UHFFFAOYSA-N
XLogP5.59
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.04
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide with MolForge

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Related Compounds

4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-pyridin-3-ylquinazoline-8-carboxamide
CID 162655197
4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-pyridin-4-ylquinazoline-8-carboxamide
CID 162656533
US12139488, Example 511
CID 166081306
US12139488, Example 96
CID 166081426
US12139488, Example 500
CID 166081785
US12139488, Example 115
CID 172879084
US12139488, Example 224
CID 172879087
6-[[2-(4-chloro-3-sulfamoylanilino)-5-fluoropyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124989
N-[5-Chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-3-fluoro-4-methyl-benzenesulfonamide
CID 44176725
N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 53236199
N-[2,4-difluoro-3-(5-imidazo[1,2-a]pyridin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
CID 58368721
N-[2,4-difluoro-3-(5-quinoxalin-6-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
CID 58368738

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide (CID 166081449) is N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide is NCC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2ccccc12.
What is the InChIKey of N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is OWGGTJPDFUZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF2N7O3S/c30-18-6-2-4-8-24(18)43(41,42)38-20-10-9-19(31)27(26(20)32)37-29-28-21(34-15-35-29)11-12-25(36-28)39-14-17(23(40)13-33)16-5-1-3-7-22(16)39/h1-12,14-15,38H,13,33H2,(H,34,35,37).
What are the key properties of N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide?
N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 620.04 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[3-(2-aminoacetyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 166081449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).