1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea

C25H29N9O3 — CID 67029088

About 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea (PubChem CID 67029088) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea
• PubChem CID: 67029088
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccnnc3)cc2)nc(N2CC3CCC(C2)O3)n1
• InChI: InChI=1S/C25H29N9O3/c1-16-15-36-11-10-34(16)24-31-22(30-23(32-24)33-13-20-6-7-21(14-33)37-20)17-2-4-18(5-3-17)28-25(35)29-19-8-9-26-27-12-19/h2-5,8-9,12,16,20-21H,6-7,10-11,13-15H2,1H3,(H2,26,28,29,35)/t16-,20?,21?/m0/s1
• InChIKey: DUKNGZLJFYCCJE-ATIQYGATSA-N
• XLogP: 2.57
• TPSA: 130.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea (CID 67029088) is 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea.

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

The canonical SMILES for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccnnc3)cc2)nc(N2CC3CCC(C2)O3)n1.

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

The InChIKey is DUKNGZLJFYCCJE-ATIQYGATSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-16-15-36-11-10-34(16)24-31-22(30-23(32-24)33-13-20-6-7-21(14-33)37-20)17-2-4-18(5-3-17)28-25(35)29-19-8-9-26-27-12-19/h2-5,8-9,12,16,20-21H,6-7,10-11,13-15H2,1H3,(H2,26,28,29,35)/t16-,20?,21?/m0/s1.

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

1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea has a molecular weight of 503.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridazin-4-ylurea is sourced from PubChem (CID 67029088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).