5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C28H34ClN9O3S — CID 134612705

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

5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134612705) has the molecular formula C28H34ClN9O3S and a molecular weight of 612.16 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 134612705
• Molecular Formula: C28H34ClN9O3S
• Molecular Weight: 612.16 g/mol
• Exact Mass: 611.22
• IUPAC Name: 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(-n2cc(CN3CCN(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C28H34ClN9O3S/c1-19(2)42(39,40)26-8-6-5-7-24(26)31-27-22(29)16-30-28(33-27)32-23-10-9-21(15-25(23)41-4)38-18-20(34-35-38)17-37-13-11-36(3)12-14-37/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,30,31,32,33)
• InChIKey: MYBIYOGYGXIDJG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.16
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134612705) is 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(-n2cc(CN3CCN(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

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

The InChIKey is MYBIYOGYGXIDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN9O3S/c1-19(2)42(39,40)26-8-6-5-7-24(26)31-27-22(29)16-30-28(33-27)32-23-10-9-21(15-25(23)41-4)38-18-20(34-35-38)17-37-13-11-36(3)12-14-37/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,30,31,32,33).

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

5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 612.16 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134612705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).