N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide

C27H20Cl2F2N8O3S — CID 166081550

IUPACN-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide
SMILESCC(=O)N1CCCc2nn(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)cc21
InChIInChI=1S/C27H20Cl2F2N8O3S/c1-14(40)38-11-3-5-17-20(38)12-39(36-17)22-10-9-19-26(34-22)27(33-13-32-19)35-25-16(30)7-8-18(24(25)31)37-43(41,42)21-6-2-4-15(28)23(21)29/h2,4,6-10,12-13,37H,3,5,11H2,1H3,(H,32,33,35)
InChIKeyZAYCTSAQUUVOJE-UHFFFAOYSA-N
MW645.48 g/mol
LogP5.64
Rot. Bonds6

About N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide

N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 166081550) has the molecular formula C27H20Cl2F2N8O3S and a molecular weight of 645.48 g/mol. Its IUPAC name is N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide
PubChem CID166081550
Molecular FormulaC27H20Cl2F2N8O3S
Molecular Weight645.48 g/mol
Exact Mass644.07
IUPAC NameN-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide
SMILESCC(=O)N1CCCc2nn(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)cc21
InChIInChI=1S/C27H20Cl2F2N8O3S/c1-14(40)38-11-3-5-17-20(38)12-39(36-17)22-10-9-19-26(34-22)27(33-13-32-19)35-25-16(30)7-8-18(24(25)31)37-43(41,42)21-6-2-4-15(28)23(21)29/h2,4,6-10,12-13,37H,3,5,11H2,1H3,(H,32,33,35)
InChIKeyZAYCTSAQUUVOJE-UHFFFAOYSA-N
XLogP5.64
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide (CID 166081550) is N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide is CC(=O)N1CCCc2nn(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)cc21.
What is the InChIKey of N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is ZAYCTSAQUUVOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F2N8O3S/c1-14(40)38-11-3-5-17-20(38)12-39(36-17)22-10-9-19-26(34-22)27(33-13-32-19)35-25-16(30)7-8-18(24(25)31)37-43(41,42)21-6-2-4-15(28)23(21)29/h2,4,6-10,12-13,37H,3,5,11H2,1H3,(H,32,33,35).
What are the key properties of N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide?
N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 645.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(4-acetyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-2-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 166081550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).