4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile

C30H34N10O2S — CID 155008974

About 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile

4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile (PubChem CID 155008974) has the molecular formula C30H34N10O2S and a molecular weight of 598.74 g/mol. Its IUPAC name is 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile
• PubChem CID: 155008974
• Molecular Formula: C30H34N10O2S
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.26
• IUPAC Name: 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile
• SMILES: CC(Oc1cc(-c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2)ccc1C#N)SCn1cnnn1
• InChI: InChI=1S/C30H34N10O2S/c1-22(43-21-40-20-34-36-37-40)42-29-16-23(2-3-24(29)17-31)25-18-32-30(33-19-25)35-26-4-6-27(7-5-26)38-10-8-28(9-11-38)39-12-14-41-15-13-39/h2-7,16,18-20,22,28H,8-15,21H2,1H3,(H,32,33,35)
• InChIKey: MFPZVNLGESYGCG-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 130.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

The IUPAC name of 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile (CID 155008974) is 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile.

What is the SMILES notation for 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

The canonical SMILES for 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile is CC(Oc1cc(-c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2)ccc1C#N)SCn1cnnn1.

What is the InChIKey of 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

The InChIKey is MFPZVNLGESYGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N10O2S/c1-22(43-21-40-20-34-36-37-40)42-29-16-23(2-3-24(29)17-31)25-18-32-30(33-19-25)35-26-4-6-27(7-5-26)38-10-8-28(9-11-38)39-12-14-41-15-13-39/h2-7,16,18-20,22,28H,8-15,21H2,1H3,(H,32,33,35).

What are the key properties of 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile?

4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile has a molecular weight of 598.74 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile is sourced from PubChem (CID 155008974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).