(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C35H41N5O5S — CID 91080269

About (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 91080269) has the molecular formula C35H41N5O5S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91080269
• Molecular Formula: C35H41N5O5S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.28
• IUPAC Name: (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(OC)c(CN(C(=O)Oc2ccccc2SC)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1
• InChI: InChI=1S/C35H41N5O5S/c1-42-28-15-16-30(43-2)26(23-28)25-40(35(41)45-31-13-5-6-14-32(31)46-3)33-17-18-36-34(38-33)37-27-11-9-12-29(24-27)44-22-10-21-39-19-7-4-8-20-39/h5-6,9,11-18,23-24H,4,7-8,10,19-22,25H2,1-3H3,(H,36,37,38)
• InChIKey: CTPUPNYAQCKMKJ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 91080269) is (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is COc1ccc(OC)c(CN(C(=O)Oc2ccccc2SC)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1.

What is the InChIKey of (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is CTPUPNYAQCKMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5S/c1-42-28-15-16-30(43-2)26(23-28)25-40(35(41)45-31-13-5-6-14-32(31)46-3)33-17-18-36-34(38-33)37-27-11-9-12-29(24-27)44-22-10-21-39-19-7-4-8-20-39/h5-6,9,11-18,23-24H,4,7-8,10,19-22,25H2,1-3H3,(H,36,37,38).

What are the key properties of (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 643.81 g/mol, XLogP of 7.42, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91080269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).