3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide

C23H31N5O4S — CID 129202289

IUPAC3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H]1C(=O)N(C)c2ccc(CNc3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCOCC1
InChIInChI=1S/C23H31N5O4S/c1-16-23(29)27(4)21-9-8-18(25-22(21)28(16)19-10-12-32-13-11-19)15-24-17-6-5-7-20(14-17)33(30,31)26(2)3/h5-9,14,16,19,24H,10-13,15H2,1-4H3/t16-/m1/s1
InChIKeyQAMMJNHVQXPZGP-MRXNPFEDSA-N
MW473.60 g/mol
LogP2.29
Rot. Bonds6

About 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide

3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 129202289) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID129202289
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide
SMILESC[C@@H]1C(=O)N(C)c2ccc(CNc3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCOCC1
InChIInChI=1S/C23H31N5O4S/c1-16-23(29)27(4)21-9-8-18(25-22(21)28(16)19-10-12-32-13-11-19)15-24-17-6-5-7-20(14-17)33(30,31)26(2)3/h5-9,14,16,19,24H,10-13,15H2,1-4H3/t16-/m1/s1
InChIKeyQAMMJNHVQXPZGP-MRXNPFEDSA-N
XLogP2.29
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide (CID 129202289) is 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide is C[C@@H]1C(=O)N(C)c2ccc(CNc3cccc(S(=O)(=O)N(C)C)c3)nc2N1C1CCOCC1.
What is the InChIKey of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QAMMJNHVQXPZGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-16-23(29)27(4)21-9-8-18(25-22(21)28(16)19-10-12-32-13-11-19)15-24-17-6-5-7-20(14-17)33(30,31)26(2)3/h5-9,14,16,19,24H,10-13,15H2,1-4H3/t16-/m1/s1.
What are the key properties of 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide?
3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]methylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 129202289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).