1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

C29H36N10O4S2 — CID 165390399

About 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea

1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 165390399) has the molecular formula C29H36N10O4S2 and a molecular weight of 652.81 g/mol. Its IUPAC name is 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 165390399
• Molecular Formula: C29H36N10O4S2
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.24
• IUPAC Name: 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: Cn1nccc1CNC(=O)Nc1ccc(-c2nc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)s3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C29H36N10O4S2/c1-36-23(9-10-31-36)19-30-29(40)32-22-5-3-21(4-6-22)26-33-27(35-28(34-26)38-15-17-43-18-16-38)25-8-7-24(44-25)20-37-11-13-39(14-12-37)45(2,41)42/h3-10H,11-20H2,1-2H3,(H2,30,32,40)
• InChIKey: XQHOGHJSVIMZAX-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 150.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea (CID 165390399) is 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is Cn1nccc1CNC(=O)Nc1ccc(-c2nc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)s3)nc(N3CCOCC3)n2)cc1.

What is the InChIKey of 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is XQHOGHJSVIMZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O4S2/c1-36-23(9-10-31-36)19-30-29(40)32-22-5-3-21(4-6-22)26-33-27(35-28(34-26)38-15-17-43-18-16-38)25-8-7-24(44-25)20-37-11-13-39(14-12-37)45(2,41)42/h3-10H,11-20H2,1-2H3,(H2,30,32,40).

What are the key properties of 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea?

1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 652.81 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 165390399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).