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

C27H28F2N8O3 — CID 77248588

IUPAC1-[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
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1
InChIInChI=1S/C27H28F2N8O3/c28-20-9-18-11-39-13-22(20)36(18)25-33-24(34-26(35-25)37-19-10-21(29)23(37)14-40-12-19)15-1-3-16(4-2-15)31-27(38)32-17-5-7-30-8-6-17/h1-8,18-23H,9-14H2,(H2,30,31,32,38)
InChIKeyXMZIDERCVSTMAK-UHFFFAOYSA-N
MW550.57 g/mol
LogP3.21
Rot. Bonds5

About 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

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 (PubChem CID 77248588) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID77248588
Molecular FormulaC27H28F2N8O3
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name1-[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
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1
InChIInChI=1S/C27H28F2N8O3/c28-20-9-18-11-39-13-22(20)36(18)25-33-24(34-26(35-25)37-19-10-21(29)23(37)14-40-12-19)15-1-3-16(4-2-15)31-27(38)32-17-5-7-30-8-6-17/h1-8,18-23H,9-14H2,(H2,30,31,32,38)
InChIKeyXMZIDERCVSTMAK-UHFFFAOYSA-N
XLogP3.21
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-(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
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
1-[4-[4,6-bis(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 46884525
[(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-(3-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-3-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 164580437
1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 66589090
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
1-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424701
1-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67028974
4-[[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]carbamoylamino]benzamide
CID 67029069
1-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-3-[4-[4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3C4COCC3C(F)C4)nc(N3C4COCC3C(F)C4)n2)cc1.
What is the InChIKey of 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?
The InChIKey is XMZIDERCVSTMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c28-20-9-18-11-39-13-22(20)36(18)25-33-24(34-26(35-25)37-19-10-21(29)23(37)14-40-12-19)15-1-3-16(4-2-15)31-27(38)32-17-5-7-30-8-6-17/h1-8,18-23H,9-14H2,(H2,30,31,32,38).
What are the key properties of 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?
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 has a molecular weight of 550.57 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77248588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).