1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea

C30H31N9O3 — CID 52942879

About 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea

1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea (PubChem CID 52942879) has the molecular formula C30H31N9O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea
• PubChem CID: 52942879
• Molecular Formula: C30H31N9O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.25
• IUPAC Name: 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea
• SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(-c2cccnc2)nc1
• InChI: InChI=1S/C30H31N9O3/c40-30(34-23-7-10-26(32-17-23)21-2-1-11-31-16-21)33-22-5-3-20(4-6-22)27-35-28(38-12-14-41-15-13-38)37-29(36-27)39-24-8-9-25(39)19-42-18-24/h1-7,10-11,16-17,24-25H,8-9,12-15,18-19H2,(H2,33,34,40)
• InChIKey: VXHZLQYXNABHFH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 130.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea?

The IUPAC name of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea (CID 52942879) is 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea.

What is the SMILES notation for 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea?

The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea is O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(-c2cccnc2)nc1.

What is the InChIKey of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea?

The InChIKey is VXHZLQYXNABHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O3/c40-30(34-23-7-10-26(32-17-23)21-2-1-11-31-16-21)33-22-5-3-20(4-6-22)27-35-28(38-12-14-41-15-13-38)37-29(36-27)39-24-8-9-25(39)19-42-18-24/h1-7,10-11,16-17,24-25H,8-9,12-15,18-19H2,(H2,33,34,40).

What are the key properties of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea?

1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea has a molecular weight of 565.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(6-pyridin-3-yl-3-pyridinyl)urea is sourced from PubChem (CID 52942879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).