1-[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]-2-piperidin-1-ylethanone

C30H38N8O2 — CID 139529402

About 1-[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]-2-piperidin-1-ylethanone

1-[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]-2-piperidin-1-ylethanone (PubChem CID 139529402) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 1-[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]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[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]-2-piperidin-1-ylethanone
• PubChem CID: 139529402
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 1-[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]-2-piperidin-1-ylethanone
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)CN3CCCCC3)C4)nc2c(N2C3CCC2CC3)n1
• InChI: InChI=1S/C30H38N8O2/c1-19(39)25-15-21-16-31-30(35-28(21)29(33-25)38-22-6-7-23(38)9-8-22)34-26-10-5-20-17-37(14-11-24(20)32-26)27(40)18-36-12-3-2-4-13-36/h5,10,15-16,19,22-23,39H,2-4,6-9,11-14,17-18H2,1H3,(H,31,32,34,35)/t19-,22?,23?/m1/s1
• InChIKey: VPSCQTCRHIZUTP-YUVSOPLDSA-N
• XLogP: 3.72
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• 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 1-[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]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[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]-2-piperidin-1-ylethanone (CID 139529402) is 1-[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]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[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]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[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]-2-piperidin-1-ylethanone is C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCN(C(=O)CN3CCCCC3)C4)nc2c(N2C3CCC2CC3)n1.

What is the InChIKey of 1-[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]-2-piperidin-1-ylethanone?

The InChIKey is VPSCQTCRHIZUTP-YUVSOPLDSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-19(39)25-15-21-16-31-30(35-28(21)29(33-25)38-22-6-7-23(38)9-8-22)34-26-10-5-20-17-37(14-11-24(20)32-26)27(40)18-36-12-3-2-4-13-36/h5,10,15-16,19,22-23,39H,2-4,6-9,11-14,17-18H2,1H3,(H,31,32,34,35)/t19-,22?,23?/m1/s1.

What are the key properties of 1-[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]-2-piperidin-1-ylethanone?

1-[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]-2-piperidin-1-ylethanone has a molecular weight of 542.69 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-2-piperidin-1-ylethanone is sourced from PubChem (CID 139529402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).