1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea

C26H31N7O3 — CID 44547981

About 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 44547981) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 44547981
• Molecular Formula: C26H31N7O3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.25
• IUPAC Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC(C)Nc1nc(-c2ccc(NC(=O)Nc3ccc(CO)cc3)cc2)nc(N2CC3CCC(C2)O3)n1
• InChI: InChI=1S/C26H31N7O3/c1-16(2)27-24-30-23(31-25(32-24)33-13-21-11-12-22(14-33)36-21)18-5-9-20(10-6-18)29-26(35)28-19-7-3-17(15-34)4-8-19/h3-10,16,21-22,34H,11-15H2,1-2H3,(H2,28,29,35)(H,27,30,31,32)
• InChIKey: VLJZRKYBOAHUJX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 124.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea (CID 44547981) is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea is CC(C)Nc1nc(-c2ccc(NC(=O)Nc3ccc(CO)cc3)cc2)nc(N2CC3CCC(C2)O3)n1.

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

The InChIKey is VLJZRKYBOAHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-16(2)27-24-30-23(31-25(32-24)33-13-21-11-12-22(14-33)36-21)18-5-9-20(10-6-18)29-26(35)28-19-7-3-17(15-34)4-8-19/h3-10,16,21-22,34H,11-15H2,1-2H3,(H2,28,29,35)(H,27,30,31,32).

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

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 489.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 44547981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).