1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea

C31H39N7O3 — CID 68759236

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 68759236) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 68759236
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc4c(c(N5C6CCC5COC6)n3)CN(C)CC4)cc2)cc1
• InChI: InChI=1S/C31H39N7O3/c1-36(2)16-17-41-26-12-8-23(9-13-26)33-31(39)32-22-6-4-21(5-7-22)29-34-28-14-15-37(3)18-27(28)30(35-29)38-24-10-11-25(38)20-40-19-24/h4-9,12-13,24-25H,10-11,14-20H2,1-3H3,(H2,32,33,39)
• InChIKey: GPFQKYIHHOZOAU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea (CID 68759236) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc4c(c(N5C6CCC5COC6)n3)CN(C)CC4)cc2)cc1.

What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is GPFQKYIHHOZOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-36(2)16-17-41-26-12-8-23(9-13-26)33-31(39)32-22-6-4-21(5-7-22)29-34-28-14-15-37(3)18-27(28)30(35-29)38-24-10-11-25(38)20-40-19-24/h4-9,12-13,24-25H,10-11,14-20H2,1-3H3,(H2,32,33,39).

What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 557.70 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[6-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 68759236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).