5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine

C32H43ClN6O5S — CID 167631216

About 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine

5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine (PubChem CID 167631216) has the molecular formula C32H43ClN6O5S and a molecular weight of 659.25 g/mol. Its IUPAC name is 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 167631216
• Molecular Formula: C32H43ClN6O5S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.27
• IUPAC Name: 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine
• SMILES: CCCc1cc(Nc2ncc(Cl)c(Nc3cccc(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C32H43ClN6O5S/c1-5-7-22-18-27(30(43-3)19-28(22)39-12-10-23(11-13-39)38-14-16-44-17-15-38)36-32-34-20-25(33)31(37-32)35-26-8-6-9-29(42-2)24(26)21-45(4,40)41/h6,8-9,18-20,23H,5,7,10-17,21H2,1-4H3,(H2,34,35,36,37)
• InChIKey: YLVYNYMBIHTIHF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine (CID 167631216) is 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine is CCCc1cc(Nc2ncc(Cl)c(Nc3cccc(OC)c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1.

What is the InChIKey of 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine?

The InChIKey is YLVYNYMBIHTIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O5S/c1-5-7-22-18-27(30(43-3)19-28(22)39-12-10-23(11-13-39)38-14-16-44-17-15-38)36-32-34-20-25(33)31(37-32)35-26-8-6-9-29(42-2)24(26)21-45(4,40)41/h6,8-9,18-20,23H,5,7,10-17,21H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine has a molecular weight of 659.25 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[3-methoxy-2-(methylsulfonylmethyl)phenyl]-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-propylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167631216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).