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

C28H30N8O3S — CID 175473253

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

1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 175473253) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
• PubChem CID: 175473253
• Molecular Formula: C28H30N8O3S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
• SMILES: O=C(Nc1ccc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(C3CNCCO3)n2)cc1)Nc1cccnc1
• InChI: InChI=1S/C28H30N8O3S/c37-28(32-21-2-1-9-29-16-21)31-20-5-3-19(4-6-20)25-33-26(23-17-30-10-13-39-23)35-27(34-25)24-8-7-22(40-24)18-36-11-14-38-15-12-36/h1-9,16,23,30H,10-15,17-18H2,(H2,31,32,37)
• InChIKey: ZQYCKCWLIVBKKY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 175473253) is 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

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

The canonical SMILES for 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(-c2nc(-c3ccc(CN4CCOCC4)s3)nc(C3CNCCO3)n2)cc1)Nc1cccnc1.

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

The InChIKey is ZQYCKCWLIVBKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c37-28(32-21-2-1-9-29-16-21)31-20-5-3-19(4-6-20)25-33-26(23-17-30-10-13-39-23)35-27(34-25)24-8-7-22(40-24)18-36-11-14-38-15-12-36/h1-9,16,23,30H,10-15,17-18H2,(H2,31,32,37).

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

1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 558.67 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-2-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 175473253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).