2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid

C19H20FN9O4S — CID 175450212

IUPAC2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
SMILESCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccc3c(n2)CCN(C(=O)O)C3)ncc1F
InChIInChI=1S/C19H20FN9O4S/c1-34(32,33)28-17-14(21-5-6-22-17)9-23-16-12(20)8-24-18(27-16)26-15-3-2-11-10-29(19(30)31)7-4-13(11)25-15/h2-3,5-6,8H,4,7,9-10H2,1H3,(H,22,28)(H,30,31)(H2,23,24,25,26,27)
InChIKeyAYWHWZWZXBJWSS-UHFFFAOYSA-N
MW489.49 g/mol
LogP1.56
Rot. Bonds7

About 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid

2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid (PubChem CID 175450212) has the molecular formula C19H20FN9O4S and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
PubChem CID175450212
Molecular FormulaC19H20FN9O4S
Molecular Weight489.49 g/mol
Exact Mass489.13
IUPAC Name2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
SMILESCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccc3c(n2)CCN(C(=O)O)C3)ncc1F
InChIInChI=1S/C19H20FN9O4S/c1-34(32,33)28-17-14(21-5-6-22-17)9-23-16-12(20)8-24-18(27-16)26-15-3-2-11-10-29(19(30)31)7-4-13(11)25-15/h2-3,5-6,8H,4,7,9-10H2,1H3,(H,22,28)(H,30,31)(H2,23,24,25,26,27)
InChIKeyAYWHWZWZXBJWSS-UHFFFAOYSA-N
XLogP1.56
TPSA175.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid with MolForge

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Related Compounds

1-[2-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxy-3-methylbutan-1-one
CID 169102765
N-methyl-N-[3-[[[2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
CID 168876737
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one
CID 159719958
1-[2-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
CID 161272313
N-[3-[[[5-chloro-2-[(5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]methanesulfonamide
CID 175450293
1-[2-[[4-[2-(cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 126559099
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196800
1-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(dimethylamino)ethanone
CID 130196666
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxy-3-methylbutan-2-one
CID 135369246
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[4-(dimethylamino)but-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 154612565

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid?
The IUPAC name of 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid (CID 175450212) is 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid.
What is the SMILES notation for 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid?
The canonical SMILES for 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid is CS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccc3c(n2)CCN(C(=O)O)C3)ncc1F.
What is the InChIKey of 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid?
The InChIKey is AYWHWZWZXBJWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN9O4S/c1-34(32,33)28-17-14(21-5-6-22-17)9-23-16-12(20)8-24-18(27-16)26-15-3-2-11-10-29(19(30)31)7-4-13(11)25-15/h2-3,5-6,8H,4,7,9-10H2,1H3,(H,22,28)(H,30,31)(H2,23,24,25,26,27).
What are the key properties of 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid?
2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid has a molecular weight of 489.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-4-[[3-(methanesulfonamido)pyrazin-2-yl]methylamino]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid is sourced from PubChem (CID 175450212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).