5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C31H42ClN5O3S — CID 71764218

About 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71764218) has the molecular formula C31H42ClN5O3S and a molecular weight of 600.23 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 71764218
• Molecular Formula: C31H42ClN5O3S
• Molecular Weight: 600.23 g/mol
• Exact Mass: 599.27
• IUPAC Name: 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(C)C)CC1
• InChI: InChI=1S/C31H42ClN5O3S/c1-19(2)37-14-12-23(13-15-37)24-17-28(40-20(3)4)27(16-22(24)7)35-31-33-18-25(32)30(36-31)34-26-10-8-9-11-29(26)41(38,39)21(5)6/h8-11,16-21,23H,12-15H2,1-7H3,(H2,33,34,35,36)
• InChIKey: XFABGERDXKXSEQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.23
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71764218) is 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(C)C)CC1.

What is the InChIKey of 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is XFABGERDXKXSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O3S/c1-19(2)37-14-12-23(13-15-37)24-17-28(40-20(3)4)27(16-22(24)7)35-31-33-18-25(32)30(36-31)34-26-10-8-9-11-29(26)41(38,39)21(5)6/h8-11,16-21,23H,12-15H2,1-7H3,(H2,33,34,35,36).

What are the key properties of 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 600.23 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71764218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).