2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C28H34N4O3S — CID 166483936

IUPAC2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
SMILESCCCc1cnc(OC2CC(SCC)C2)c2cnc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)cc12
InChIInChI=1S/C28H34N4O3S/c1-6-8-17-14-30-26(34-18-11-19(12-18)36-7-2)22-15-29-24(13-21(17)22)31-23-10-9-20-25(32-23)16(3)28(4,5)35-27(20)33/h9-10,13-16,18-19H,6-8,11-12H2,1-5H3,(H,29,31,32)
InChIKeyXVGHCRNDZGIVQX-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.44
Rot. Bonds8

About 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166483936) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
PubChem CID166483936
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
SMILESCCCc1cnc(OC2CC(SCC)C2)c2cnc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)cc12
InChIInChI=1S/C28H34N4O3S/c1-6-8-17-14-30-26(34-18-11-19(12-18)36-7-2)22-15-29-24(13-21(17)22)31-23-10-9-20-25(32-23)16(3)28(4,5)35-27(20)33/h9-10,13-16,18-19H,6-8,11-12H2,1-5H3,(H,29,31,32)
InChIKeyXVGHCRNDZGIVQX-UHFFFAOYSA-N
XLogP6.44
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-propyl-6-[(7,7,8-trimethyl-5-oxo-8H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]azetidine-1-carbaldehyde
CID 165117525
2-[[5-(1-aminoethyl)-8-(3-methylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 167211719
(8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165380909
(8R)-2-[[5-[(2S)-2-amino-1-methoxypropan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165380883
(8R)-2-[[5-(2-aminopropan-2-yl)-8-ethoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165381092
(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165117583
(8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 166484179
(8R)-2-[[5-[(1R)-1-cyclopropyl-1-hydroxyethyl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 166484173
(8R)-2-[[5-(1-amino-1-cyclopropylethyl)-8-(1-methylcyclopropyl)oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 166663972
(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-(1-methoxycyclopropanecarbonyl)azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 165117442
(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
(8R)-2-[[5-[(S)-amino(cyclopropyl)methyl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 166483862

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
The IUPAC name of 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 166483936) is 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
The canonical SMILES for 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is CCCc1cnc(OC2CC(SCC)C2)c2cnc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)cc12.
What is the InChIKey of 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
The InChIKey is XVGHCRNDZGIVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-6-8-17-14-30-26(34-18-11-19(12-18)36-7-2)22-15-29-24(13-21(17)22)31-23-10-9-20-25(32-23)16(3)28(4,5)35-27(20)33/h9-10,13-16,18-19H,6-8,11-12H2,1-5H3,(H,29,31,32).
What are the key properties of 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 506.67 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-ethylsulfanylcyclobutyl)oxy-5-propyl-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).