3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide

C23H33N7O4S — CID 87056180

IUPAC3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOCCN1c2nc(Nc3cccc(S(=O)(=O)NN4CCN(C)CC4)c3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H33N7O4S/c1-17-23(31)28(3)20-8-9-21(25-22(20)30(17)14-15-34-4)24-18-6-5-7-19(16-18)35(32,33)26-29-12-10-27(2)11-13-29/h5-9,16-17,26H,10-15H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyFIJBPFKQBUAQRL-QGZVFWFLSA-N
MW503.63 g/mol
LogP1.08
Rot. Bonds8

About 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide

3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 87056180) has the molecular formula C23H33N7O4S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID87056180
Molecular FormulaC23H33N7O4S
Molecular Weight503.63 g/mol
Exact Mass503.23
IUPAC Name3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOCCN1c2nc(Nc3cccc(S(=O)(=O)NN4CCN(C)CC4)c3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H33N7O4S/c1-17-23(31)28(3)20-8-9-21(25-22(20)30(17)14-15-34-4)24-18-6-5-7-19(16-18)35(32,33)26-29-12-10-27(2)11-13-29/h5-9,16-17,26H,10-15H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyFIJBPFKQBUAQRL-QGZVFWFLSA-N
XLogP1.08
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 87056180) is 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide is COCCN1c2nc(Nc3cccc(S(=O)(=O)NN4CCN(C)CC4)c3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is FIJBPFKQBUAQRL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N7O4S/c1-17-23(31)28(3)20-8-9-21(25-22(20)30(17)14-15-34-4)24-18-6-5-7-19(16-18)35(32,33)26-29-12-10-27(2)11-13-29/h5-9,16-17,26H,10-15H2,1-4H3,(H,24,25)/t17-/m1/s1.
What are the key properties of 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-4-(2-methoxyethyl)-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 87056180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).