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

C25H28N8O4 — CID 67021717

IUPAC1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4COCC3C(O)C4)n2)cc1
InChIInChI=1S/C25H28N8O4/c34-21-13-19-14-37-15-20(21)33(19)24-30-22(29-23(31-24)32-9-11-36-12-10-32)16-1-3-17(4-2-16)27-25(35)28-18-5-7-26-8-6-18/h1-8,19-21,34H,9-15H2,(H2,26,27,28,35)
InChIKeyKXIQRMIPXPVUID-UHFFFAOYSA-N
MW504.55 g/mol
LogP1.75
Rot. Bonds5

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

1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 67021717) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID67021717
Molecular FormulaC25H28N8O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4COCC3C(O)C4)n2)cc1
InChIInChI=1S/C25H28N8O4/c34-21-13-19-14-37-15-20(21)33(19)24-30-22(29-23(31-24)32-9-11-36-12-10-32)16-1-3-17(4-2-16)27-25(35)28-18-5-7-26-8-6-18/h1-8,19-21,34H,9-15H2,(H2,26,27,28,35)
InChIKeyKXIQRMIPXPVUID-UHFFFAOYSA-N
XLogP1.75
TPSA137.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 77248588
[(1R,5R,6R)-8-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1,3,5-triazin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 45139479
1-[4-[6-[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-4-[(1S,5S,6S)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 69053049
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 87059834
1-[4-[4-morpholin-4-yl-6-(4-propan-2-yl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 66585783
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009
1-[4-[4,6-bis[(1S,5S,6R)-6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]urea
CID 67029167
N-(2-methoxyethyl)-4-[[4-[4-morpholin-4-yl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 67028946
1-[4-(4-morpholin-4-yl-6-pyrazol-1-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 66585720
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 67021717) is 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4COCC3C(O)C4)n2)cc1.
What is the InChIKey of 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is KXIQRMIPXPVUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c34-21-13-19-14-37-15-20(21)33(19)24-30-22(29-23(31-24)32-9-11-36-12-10-32)16-1-3-17(4-2-16)27-25(35)28-18-5-7-26-8-6-18/h1-8,19-21,34H,9-15H2,(H2,26,27,28,35).
What are the key properties of 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 504.55 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 67021717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).