3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide

C34H35F3N8O3S — CID 118451859

IUPAC3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H35F3N8O3S/c1-3-44-13-15-45(16-14-44)21-24-9-10-25(18-28(24)34(35,36)37)42-49(47,48)26-6-4-5-22(17-26)7-8-23-20-40-33(38)41-31(23)30-19-27-29(43(30)2)11-12-39-32(27)46/h4-6,9-10,17-20,42H,3,11-16,21H2,1-2H3,(H,39,46)(H2,38,40,41)
InChIKeyQWCNRQYWTCSWEF-UHFFFAOYSA-N
MW692.77 g/mol
LogP3.71
Rot. Bonds7

About 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide

3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 118451859) has the molecular formula C34H35F3N8O3S and a molecular weight of 692.77 g/mol. Its IUPAC name is 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID118451859
Molecular FormulaC34H35F3N8O3S
Molecular Weight692.77 g/mol
Exact Mass692.25
IUPAC Name3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H35F3N8O3S/c1-3-44-13-15-45(16-14-44)21-24-9-10-25(18-28(24)34(35,36)37)42-49(47,48)26-6-4-5-22(17-26)7-8-23-20-40-33(38)41-31(23)30-19-27-29(43(30)2)11-12-39-32(27)46/h4-6,9-10,17-20,42H,3,11-16,21H2,1-2H3,(H,39,46)(H2,38,40,41)
InChIKeyQWCNRQYWTCSWEF-UHFFFAOYSA-N
XLogP3.71
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.77
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 118451859) is 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide is CCN1CCN(Cc2ccc(NS(=O)(=O)c3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is QWCNRQYWTCSWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O3S/c1-3-44-13-15-45(16-14-44)21-24-9-10-25(18-28(24)34(35,36)37)42-49(47,48)26-6-4-5-22(17-26)7-8-23-20-40-33(38)41-31(23)30-19-27-29(43(30)2)11-12-39-32(27)46/h4-6,9-10,17-20,42H,3,11-16,21H2,1-2H3,(H,39,46)(H2,38,40,41).
What are the key properties of 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 692.77 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 118451859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).