4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde

C27H34N8O3 — CID 150688581

About 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde

4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde (PubChem CID 150688581) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde
• PubChem CID: 150688581
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde
• SMILES: C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCN(N3CCOC(C=O)C3)C4)nc2c(N2CCCCC2)n1
• InChI: InChI=1S/C27H34N8O3/c1-18(37)23-13-20-14-28-27(32-25(20)26(30-23)33-8-3-2-4-9-33)31-24-6-5-19-15-34(10-7-22(19)29-24)35-11-12-38-21(16-35)17-36/h5-6,13-14,17-18,21,37H,2-4,7-12,15-16H2,1H3,(H,28,29,31,32)/t18-,21?/m1/s1
• InChIKey: JJJWTVPKFABRSO-ITUIMRKVSA-N
• XLogP: 2.38
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde?

The IUPAC name of 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde (CID 150688581) is 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde.

What is the SMILES notation for 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde?

The canonical SMILES for 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde is C[C@@H](O)c1cc2cnc(Nc3ccc4c(n3)CCN(N3CCOC(C=O)C3)C4)nc2c(N2CCCCC2)n1.

What is the InChIKey of 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde?

The InChIKey is JJJWTVPKFABRSO-ITUIMRKVSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-18(37)23-13-20-14-28-27(32-25(20)26(30-23)33-8-3-2-4-9-33)31-24-6-5-19-15-34(10-7-22(19)29-24)35-11-12-38-21(16-35)17-36/h5-6,13-14,17-18,21,37H,2-4,7-12,15-16H2,1H3,(H,28,29,31,32)/t18-,21?/m1/s1.

What are the key properties of 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde?

4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde has a molecular weight of 518.62 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[6-[(1R)-1-hydroxyethyl]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]morpholine-2-carbaldehyde is sourced from PubChem (CID 150688581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).