5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide

C21H27N5O4S — CID 87055030

IUPAC5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1S(N)(=O)=O
InChIInChI=1S/C21H27N5O4S/c1-13-4-5-15(12-18(13)31(22,28)29)23-19-7-6-17-20(24-19)26(14(2)21(27)25(17)3)16-8-10-30-11-9-16/h4-7,12,14,16H,8-11H2,1-3H3,(H,23,24)(H2,22,28,29)/t14-/m1/s1
InChIKeyBBOTUQDDOIPXFL-CQSZACIVSA-N
MW445.55 g/mol
LogP2.13
Rot. Bonds4

About 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide

5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 87055030) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide
PubChem CID87055030
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1S(N)(=O)=O
InChIInChI=1S/C21H27N5O4S/c1-13-4-5-15(12-18(13)31(22,28)29)23-19-7-6-17-20(24-19)26(14(2)21(27)25(17)3)16-8-10-30-11-9-16/h4-7,12,14,16H,8-11H2,1-3H3,(H,23,24)(H2,22,28,29)/t14-/m1/s1
InChIKeyBBOTUQDDOIPXFL-CQSZACIVSA-N
XLogP2.13
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]phenyl]sulfonylpropanenitrile
CID 118608360
4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid
CID 118608404
5-[[(3S)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]pyridine-2-carbonitrile
CID 118608361
methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate
CID 121454245
(3R)-6-[4-(2-azaspiro[3.3]heptan-2-yl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118612447
6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118608402
4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 76903348
(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118608397
(3R)-6-[5-ethylsulfonyl-2-(4-fluorophenoxy)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 118609000
N-[2-(dimethylamino)ethyl]-3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-4-methoxybenzamide
CID 87055781
[4-[(3R)-6-[4-(dimethylsulfamoyl)anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidin-1-yl] hydrogen carbonate
CID 121454238
(3R)-6-(4-acetyl-2-methoxyanilino)-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121424054

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide (CID 87055030) is 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ccc3c(n2)N(C2CCOCC2)[C@H](C)C(=O)N3C)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is BBOTUQDDOIPXFL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-13-4-5-15(12-18(13)31(22,28)29)23-19-7-6-17-20(24-19)26(14(2)21(27)25(17)3)16-8-10-30-11-9-16/h4-7,12,14,16H,8-11H2,1-3H3,(H,23,24)(H2,22,28,29)/t14-/m1/s1.
What are the key properties of 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide?
5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 87055030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).