[2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate

C34H39N5O5 — CID 90713494

About [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate

[2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (PubChem CID 90713494) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 90713494
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
• SMILES: COc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C34H39N5O5/c1-24-9-8-10-25(2)32(24)39(29-16-15-28(41-3)23-30(29)42-4)34(40)44-31-17-18-35-33(37-31)36-26-11-13-27(14-12-26)43-22-21-38-19-6-5-7-20-38/h8-18,23H,5-7,19-22H2,1-4H3,(H,35,36,37)
• InChIKey: WIEPIYQLQZSLJR-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (CID 90713494) is [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is COc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c2c(C)cccc2C)c(OC)c1.

What is the InChIKey of [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is WIEPIYQLQZSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-24-9-8-10-25(2)32(24)39(29-16-15-28(41-3)23-30(29)42-4)34(40)44-31-17-18-35-33(37-31)36-26-11-13-27(14-12-26)43-22-21-38-19-6-5-7-20-38/h8-18,23H,5-7,19-22H2,1-4H3,(H,35,36,37).

What are the key properties of [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

[2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 597.72 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 90713494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).