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

C27H31N9O3S — CID 165390380

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

1-(2-methylpyrazol-3-yl)-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 165390380) has the molecular formula C27H31N9O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 165390380
• Molecular Formula: C27H31N9O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.23
• IUPAC Name: 1-(2-methylpyrazol-3-yl)-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: Cn1nccc1NC(=O)Nc1ccc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C27H31N9O3S/c1-34-23(8-9-28-34)30-27(37)29-20-4-2-19(3-5-20)24-31-25(33-26(32-24)36-12-16-39-17-13-36)22-7-6-21(40-22)18-35-10-14-38-15-11-35/h2-9H,10-18H2,1H3,(H2,29,30,37)
• InChIKey: MRWUINNRBHOCAG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea (CID 165390380) is 1-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-3-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]urea is Cn1nccc1NC(=O)Nc1ccc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(N3CCOCC3)n2)cc1.

What is the InChIKey of 1-(2-methylpyrazol-3-yl)-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 MRWUINNRBHOCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3S/c1-34-23(8-9-28-34)30-27(37)29-20-4-2-19(3-5-20)24-31-25(33-26(32-24)36-12-16-39-17-13-36)22-7-6-21(40-22)18-35-10-14-38-15-11-35/h2-9H,10-18H2,1H3,(H2,29,30,37).

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

1-(2-methylpyrazol-3-yl)-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 561.67 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpyrazol-3-yl)-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 165390380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).