7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine

C29H30N8O2 — CID 140744646

About 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine

7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine (PubChem CID 140744646) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine.

Molecular Properties

• Compound Name: 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine
• PubChem CID: 140744646
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine
• SMILES: [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(CCOC)C3)n3ccnc3c2-c2cnc3c(cnn3C)c2)cc1
• InChI: InChI=1S/C29H30N8O2/c1-30-24-8-6-21(7-9-24)26-25(22-15-23-17-33-35(2)27(23)32-16-22)28-31-10-12-37(28)29(34-26)39-19-20-5-4-11-36(18-20)13-14-38-3/h6-10,12,15-17,20H,4-5,11,13-14,18-19H2,2-3H3/t20-/m1/s1
• InChIKey: YOBFADGMAFRWNH-HXUWFJFHSA-N
• XLogP: 4.63
• TPSA: 86.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine?

The IUPAC name of 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine (CID 140744646) is 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine.

What is the SMILES notation for 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine?

The canonical SMILES for 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(CCOC)C3)n3ccnc3c2-c2cnc3c(cnn3C)c2)cc1.

What is the InChIKey of 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine?

The InChIKey is YOBFADGMAFRWNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-30-24-8-6-21(7-9-24)26-25(22-15-23-17-33-35(2)27(23)32-16-22)28-31-10-12-37(28)29(34-26)39-19-20-5-4-11-36(18-20)13-14-38-3/h6-10,12,15-17,20H,4-5,11,13-14,18-19H2,2-3H3/t20-/m1/s1.

What are the key properties of 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine?

7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine has a molecular weight of 522.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-isocyanophenyl)-5-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidine is sourced from PubChem (CID 140744646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).