1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

C29H35N7O4 — CID 67029434

About 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 67029434) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 67029434
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: COCc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4CCOC[C@H]4C)n3)cc2)cc1
• InChI: InChI=1S/C29H35N7O4/c1-19-15-39-14-13-35(19)27-32-26(33-28(34-27)36-24-11-12-25(36)18-40-17-24)21-5-9-23(10-6-21)31-29(37)30-22-7-3-20(4-8-22)16-38-2/h3-10,19,24-25H,11-18H2,1-2H3,(H2,30,31,37)/t19-,24?,25?/m1/s1
• InChIKey: AAEXXMNQBBQLEV-PNEAOOGRSA-N
• XLogP: 3.92
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 67029434) is 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is COCc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4CCOC[C@H]4C)n3)cc2)cc1.

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

The InChIKey is AAEXXMNQBBQLEV-PNEAOOGRSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-19-15-39-14-13-35(19)27-32-26(33-28(34-27)36-24-11-12-25(36)18-40-17-24)21-5-9-23(10-6-21)31-29(37)30-22-7-3-20(4-8-22)16-38-2/h3-10,19,24-25H,11-18H2,1-2H3,(H2,30,31,37)/t19-,24?,25?/m1/s1.

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

1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 545.64 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(methoxymethyl)phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 67029434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).