3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile

C30H28N6O3 — CID 155529301

About 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile

3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile (PubChem CID 155529301) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile
• PubChem CID: 155529301
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile
• SMILES: Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)c1cccc(C#N)c1)C2
• InChI: InChI=1S/C30H28N6O3/c1-20-18-32-30(33-24-5-7-25(8-6-24)35-11-13-38-14-12-35)34-28(20)27-16-23-19-36(10-9-26(23)39-27)29(37)22-4-2-3-21(15-22)17-31/h2-8,15-16,18H,9-14,19H2,1H3,(H,32,33,34)
• InChIKey: FZPMJTJSUDPVMW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 107.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile?

The IUPAC name of 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile (CID 155529301) is 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile.

What is the SMILES notation for 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile?

The canonical SMILES for 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)c1cccc(C#N)c1)C2.

What is the InChIKey of 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile?

The InChIKey is FZPMJTJSUDPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-20-18-32-30(33-24-5-7-25(8-6-24)35-11-13-38-14-12-35)34-28(20)27-16-23-19-36(10-9-26(23)39-27)29(37)22-4-2-3-21(15-22)17-31/h2-8,15-16,18H,9-14,19H2,1H3,(H,32,33,34).

What are the key properties of 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile?

3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile has a molecular weight of 520.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile is sourced from PubChem (CID 155529301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).