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

C26H31N5O3 — CID 167211719

About 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

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 (PubChem CID 167211719) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167211719
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: 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
• SMILES: CC1CC(Oc2ncc(C(C)N)c3cc(Nc4ccc5c(n4)C(C)C(C)(C)OC5=O)ncc23)C1
• InChI: InChI=1S/C26H31N5O3/c1-13-8-16(9-13)33-24-20-12-28-22(10-18(20)19(11-29-24)15(3)27)30-21-7-6-17-23(31-21)14(2)26(4,5)34-25(17)32/h6-7,10-16H,8-9,27H2,1-5H3,(H,28,30,31)
• InChIKey: OUUSCUKTOQSEDX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 112.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CC(Oc2ncc(C(C)N)c3cc(Nc4ccc5c(n4)C(C)C(C)(C)OC5=O)ncc23)C1.

What is the InChIKey of 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?

The InChIKey is OUUSCUKTOQSEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-13-8-16(9-13)33-24-20-12-28-22(10-18(20)19(11-29-24)15(3)27)30-21-7-6-17-23(31-21)14(2)26(4,5)34-25(17)32/h6-7,10-16H,8-9,27H2,1-5H3,(H,28,30,31).

What are the key properties of 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?

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 has a molecular weight of 461.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167211719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).