(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C29H35N5O4S — CID 118608920

IUPAC(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccccc2)c(Nc2ccc3c(n2)N(C2CCN(C)CC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C29H35N5O4S/c1-5-39(36,37)23-11-13-26(38-22-9-7-6-8-10-22)24(19-23)30-27-14-12-25-28(31-27)34(20(2)29(35)33(25)4)21-15-17-32(3)18-16-21/h6-14,19-21H,5,15-18H2,1-4H3,(H,30,31)/t20-/m1/s1
InChIKeyOKEPPRINGSZIRP-HXUWFJFHSA-N
MW549.70 g/mol
LogP4.68
Rot. Bonds7

About (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608920) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608920
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2ccccc2)c(Nc2ccc3c(n2)N(C2CCN(C)CC2)[C@H](C)C(=O)N3C)c1
InChIInChI=1S/C29H35N5O4S/c1-5-39(36,37)23-11-13-26(38-22-9-7-6-8-10-22)24(19-23)30-27-14-12-25-28(31-27)34(20(2)29(35)33(25)4)21-15-17-32(3)18-16-21/h6-14,19-21H,5,15-18H2,1-4H3,(H,30,31)/t20-/m1/s1
InChIKeyOKEPPRINGSZIRP-HXUWFJFHSA-N
XLogP4.68
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608920) is (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is CCS(=O)(=O)c1ccc(Oc2ccccc2)c(Nc2ccc3c(n2)N(C2CCN(C)CC2)[C@H](C)C(=O)N3C)c1.
What is the InChIKey of (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is OKEPPRINGSZIRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-5-39(36,37)23-11-13-26(38-22-9-7-6-8-10-22)24(19-23)30-27-14-12-25-28(31-27)34(20(2)29(35)33(25)4)21-15-17-32(3)18-16-21/h6-14,19-21H,5,15-18H2,1-4H3,(H,30,31)/t20-/m1/s1.
What are the key properties of (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 549.70 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(5-ethylsulfonyl-2-phenoxyanilino)-1,3-dimethyl-4-(1-methylpiperidin-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).