2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C26H31N5O4S — CID 166483576

IUPAC2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
SMILESCC(N)c1cnc(OCC2CCS(=O)C2)c2cnc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)cc12
InChIInChI=1S/C26H31N5O4S/c1-14-23-17(25(32)35-26(14,3)4)5-6-21(31-23)30-22-9-18-19(15(2)27)10-29-24(20(18)11-28-22)34-12-16-7-8-36(33)13-16/h5-6,9-11,14-16H,7-8,12-13,27H2,1-4H3,(H,28,30,31)
InChIKeyLXUBKMWRAWKZBM-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.99
Rot. Bonds6

About 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166483576) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
PubChem CID166483576
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
SMILESCC(N)c1cnc(OCC2CCS(=O)C2)c2cnc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)cc12
InChIInChI=1S/C26H31N5O4S/c1-14-23-17(25(32)35-26(14,3)4)5-6-21(31-23)30-22-9-18-19(15(2)27)10-29-24(20(18)11-28-22)34-12-16-7-8-36(33)13-16/h5-6,9-11,14-16H,7-8,12-13,27H2,1-4H3,(H,28,30,31)
InChIKeyLXUBKMWRAWKZBM-UHFFFAOYSA-N
XLogP3.99
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one with MolForge

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Related Compounds

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
2-[[5-(1-aminoethyl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one;1-methylidenethiolane 1-oxide
CID 166483734
(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
(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-[(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-(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-[(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-[(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-[(2R)-1-[(2S)-1,1-dioxothiolan-2-yl]propan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
CID 166483826
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
The IUPAC name of 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 166483576) is 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-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-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
The canonical SMILES for 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is CC(N)c1cnc(OCC2CCS(=O)C2)c2cnc(Nc3ccc4c(n3)C(C)C(C)(C)OC4=O)cc12.
What is the InChIKey of 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
The InChIKey is LXUBKMWRAWKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-14-23-17(25(32)35-26(14,3)4)5-6-21(31-23)30-22-9-18-19(15(2)27)10-29-24(20(18)11-28-22)34-12-16-7-8-36(33)13-16/h5-6,9-11,14-16H,7-8,12-13,27H2,1-4H3,(H,28,30,31).
What are the key properties of 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?
2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 509.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-aminoethyl)-8-[(1-oxothiolan-3-yl)methoxy]-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).