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

C28H33N9O3S — CID 165390397

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

1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 165390397) has the molecular formula C28H33N9O3S and a molecular weight of 575.70 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 165390397
• Molecular Formula: C28H33N9O3S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.24
• IUPAC Name: 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: Cn1ccc(CNC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCOCC5)s4)nc(N4CCOCC4)n3)cc2)n1
• InChI: InChI=1S/C28H33N9O3S/c1-35-9-8-22(34-35)18-29-28(38)30-21-4-2-20(3-5-21)25-31-26(33-27(32-25)37-12-16-40-17-13-37)24-7-6-23(41-24)19-36-10-14-39-15-11-36/h2-9H,10-19H2,1H3,(H2,29,30,38)
• InChIKey: XHCSLAPWGQRFFW-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea (CID 165390397) is 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea is Cn1ccc(CNC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCOCC5)s4)nc(N4CCOCC4)n3)cc2)n1.

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

The InChIKey is XHCSLAPWGQRFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3S/c1-35-9-8-22(34-35)18-29-28(38)30-21-4-2-20(3-5-21)25-31-26(33-27(32-25)37-12-16-40-17-13-37)24-7-6-23(41-24)19-36-10-14-39-15-11-36/h2-9H,10-19H2,1H3,(H2,29,30,38).

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

1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 575.70 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-methylpyrazol-3-yl)methyl]-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 165390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).