4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile

C32H36N8O3 — CID 142442198

About 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile (PubChem CID 142442198) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile
• PubChem CID: 142442198
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile
• SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OCCn3cccn3)c2)cn1
• InChI: InChI=1S/C32H36N8O3/c1-41-31-20-28(38-11-7-27(8-12-38)39-13-16-42-17-14-39)5-6-29(31)37-32-34-22-26(23-35-32)24-3-4-25(21-33)30(19-24)43-18-15-40-10-2-9-36-40/h2-6,9-10,19-20,22-23,27H,7-8,11-18H2,1H3,(H,34,35,37)
• InChIKey: WUVJRGMIBWATNU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 113.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile (CID 142442198) is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OCCn3cccn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile?

The InChIKey is WUVJRGMIBWATNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-41-31-20-28(38-11-7-27(8-12-38)39-13-16-42-17-14-39)5-6-29(31)37-32-34-22-26(23-35-32)24-3-4-25(21-33)30(19-24)43-18-15-40-10-2-9-36-40/h2-6,9-10,19-20,22-23,27H,7-8,11-18H2,1H3,(H,34,35,37).

What are the key properties of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile?

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile has a molecular weight of 580.69 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile is sourced from PubChem (CID 142442198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).