[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone

C28H34N8O2 — CID 139529401

About [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone

[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone (PubChem CID 139529401) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone
• PubChem CID: 139529401
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3CCN3C)C4)nc2c(N2C3CCC2CC3)n1
• InChI: InChI=1S/C28H34N8O2/c1-16(37)22-13-18-14-29-28(33-25(18)26(31-22)36-19-4-5-20(36)7-6-19)32-24-8-3-17-15-35(12-9-21(17)30-24)27(38)23-10-11-34(23)2/h3,8,13-14,16,19-20,23,37H,4-7,9-12,15H2,1-2H3,(H,29,30,32,33)/t16-,19?,20?,23-/m1/s1
• InChIKey: TZYIFWPRVRCRSI-SKGVNOBPSA-N
• XLogP: 2.94
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone?

The IUPAC name of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone (CID 139529401) is [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone.

What is the SMILES notation for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone?

The canonical SMILES for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone is C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@H]3CCN3C)C4)nc2c(N2C3CCC2CC3)n1.

What is the InChIKey of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone?

The InChIKey is TZYIFWPRVRCRSI-SKGVNOBPSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-16(37)22-13-18-14-29-28(33-25(18)26(31-22)36-19-4-5-20(36)7-6-19)32-24-8-3-17-15-35(12-9-21(17)30-24)27(38)23-10-11-34(23)2/h3,8,13-14,16,19-20,23,37H,4-7,9-12,15H2,1-2H3,(H,29,30,32,33)/t16-,19?,20?,23-/m1/s1.

What are the key properties of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone?

[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone has a molecular weight of 514.63 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-[(1R)-1-hydroxyethyl]pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-1-methylazetidin-2-yl]methanone is sourced from PubChem (CID 139529401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).