(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C29H39N5O5S — CID 166483745

IUPAC(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESCC[C@@](C)(N)c1cnc(O[C@@H](C)CC(C)(C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
InChIInChI=1S/C29H39N5O5S/c1-9-29(7,30)22-15-32-26(38-16(2)13-28(5,6)40(8,36)37)21-14-31-24(12-20(21)22)33-23-11-10-19-25(34-23)17(3)18(4)39-27(19)35/h10-12,14-18H,9,13,30H2,1-8H3,(H,31,33,34)/t16-,17-,18-,29+/m0/s1
InChIKeyKPXWUHRUQDTZCR-DYKQBTDQSA-N
MW569.73 g/mol
LogP5.00
Rot. Bonds9

About (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 166483745) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
PubChem CID166483745
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESCC[C@@](C)(N)c1cnc(O[C@@H](C)CC(C)(C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
InChIInChI=1S/C29H39N5O5S/c1-9-29(7,30)22-15-32-26(38-16(2)13-28(5,6)40(8,36)37)21-14-31-24(12-20(21)22)33-23-11-10-19-25(34-23)17(3)18(4)39-27(19)35/h10-12,14-18H,9,13,30H2,1-8H3,(H,31,33,34)/t16-,17-,18-,29+/m0/s1
InChIKeyKPXWUHRUQDTZCR-DYKQBTDQSA-N
XLogP5.00
TPSA146.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166483906
(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166483896
(7S,8R)-2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166483888
(7R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
CID 166483401
(7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-(methylsulfonimidoyl)pentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
CID 166484032
(7S,8S)-2-[[5-(2-aminobutan-2-yl)-8-(1-methylcyclopropyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166663970
(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 167531560
(8S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-8-methyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166483780
(7S)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-methyl-4-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8,8-trimethyl-7H-pyrano[4,3-b]pyridin-5-one
CID 166483747
(7S,8R)-2-[[5-(2-aminobutan-2-yl)-8-(cyclopropylamino)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166663951
(7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166484324
(8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 166483497

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The IUPAC name of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 166483745) is (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.
What is the SMILES notation for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The canonical SMILES for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC[C@@](C)(N)c1cnc(O[C@@H](C)CC(C)(C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.
What is the InChIKey of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The InChIKey is KPXWUHRUQDTZCR-DYKQBTDQSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-9-29(7,30)22-15-32-26(38-16(2)13-28(5,6)40(8,36)37)21-14-31-24(12-20(21)22)33-23-11-10-19-25(34-23)17(3)18(4)39-27(19)35/h10-12,14-18H,9,13,30H2,1-8H3,(H,31,33,34)/t16-,17-,18-,29+/m0/s1.
What are the key properties of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 569.73 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2S)-4-methyl-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).