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

C30H38N8O2 — CID 139529351

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

[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone (PubChem CID 139529351) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
• PubChem CID: 139529351
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
• SMILES: CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@@H]3CCCCN3C)C4)nc2c(N2C3CCC2CC3)n1
• InChI: InChI=1S/C30H38N8O2/c1-18(39)24-15-20-16-31-30(35-27(20)28(33-24)38-21-7-8-22(38)10-9-21)34-26-11-6-19-17-37(14-12-23(19)32-26)29(40)25-5-3-4-13-36(25)2/h6,11,15-16,18,21-22,25,39H,3-5,7-10,12-14,17H2,1-2H3,(H,31,32,34,35)/t18?,21?,22?,25-/m0/s1
• InChIKey: KRFRSJNCIRSSDP-LIDUXRDTSA-N
• XLogP: 3.72
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.72
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-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone?

The IUPAC name of [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone (CID 139529351) is [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone.

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

The canonical SMILES for [2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone is CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)[C@@H]3CCCCN3C)C4)nc2c(N2C3CCC2CC3)n1.

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

The InChIKey is KRFRSJNCIRSSDP-LIDUXRDTSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-18(39)24-15-20-16-31-30(35-27(20)28(33-24)38-21-7-8-22(38)10-9-21)34-26-11-6-19-17-37(14-12-23(19)32-26)29(40)25-5-3-4-13-36(25)2/h6,11,15-16,18,21-22,25,39H,3-5,7-10,12-14,17H2,1-2H3,(H,31,32,34,35)/t18?,21?,22?,25-/m0/s1.

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

[2-[[8-(7-azabicyclo[2.2.1]heptan-7-yl)-6-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone has a molecular weight of 542.69 g/mol, XLogP of 3.72, 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-(1-hydroxyethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpiperidin-2-yl]methanone is sourced from PubChem (CID 139529351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).