(3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C25H33N5O6S — CID 87055938

IUPAC(3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C25H33N5O6S/c1-17-25(31)28(2)21-5-7-23(27-24(21)30(17)18-8-12-35-13-9-18)26-20-16-19(4-6-22(20)34-3)37(32,33)29-10-14-36-15-11-29/h4-7,16-18H,8-15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyCERPUHVIHWTKQC-QGZVFWFLSA-N
MW531.64 g/mol
LogP2.20
Rot. Bonds6

About (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 87055938) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID87055938
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name(3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C25H33N5O6S/c1-17-25(31)28(2)21-5-7-23(27-24(21)30(17)18-8-12-35-13-9-18)26-20-16-19(4-6-22(20)34-3)37(32,33)29-10-14-36-15-11-29/h4-7,16-18H,8-15H2,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyCERPUHVIHWTKQC-QGZVFWFLSA-N
XLogP2.20
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 87055938) is (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is COc1ccc(S(=O)(=O)N2CCOCC2)cc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is CERPUHVIHWTKQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-17-25(31)28(2)21-5-7-23(27-24(21)30(17)18-8-12-35-13-9-18)26-20-16-19(4-6-22(20)34-3)37(32,33)29-10-14-36-15-11-29/h4-7,16-18H,8-15H2,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 531.64 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 87055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).