1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea

C26H34FN7O3 — CID 67095356

IUPAC1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3nc(C4(F)CCOCC4)n(CC)c3n2)cc1
InChIInChI=1S/C26H34FN7O3/c1-4-28-25(35)29-19-8-6-18(7-9-19)21-31-22-20(23(32-21)34-12-15-37-16-17(34)3)30-24(33(22)5-2)26(27)10-13-36-14-11-26/h6-9,17H,4-5,10-16H2,1-3H3,(H2,28,29,35)
InChIKeyYVCVHBDXBYBZNL-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.85
Rot. Bonds6

About 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea

1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea (PubChem CID 67095356) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea
PubChem CID67095356
Molecular FormulaC26H34FN7O3
Molecular Weight511.60 g/mol
Exact Mass511.27
IUPAC Name1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3nc(C4(F)CCOCC4)n(CC)c3n2)cc1
InChIInChI=1S/C26H34FN7O3/c1-4-28-25(35)29-19-8-6-18(7-9-19)21-31-22-20(23(32-21)34-12-15-37-16-17(34)3)30-24(33(22)5-2)26(27)10-13-36-14-11-26/h6-9,17H,4-5,10-16H2,1-3H3,(H2,28,29,35)
InChIKeyYVCVHBDXBYBZNL-UHFFFAOYSA-N
XLogP3.85
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea
CID 163709624
tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate
CID 58222521
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-ethyl-3-[4-[(8S)-7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67478327
1-ethyl-3-[4-[7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67275959
1-ethyl-3-[4-[(7S)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-7-(2-morpholin-4-ylethyl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67506512
1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 73265277
1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 75306514
1-ethyl-3-[4-[7-(3-hydroxypropyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59634479
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea (CID 67095356) is 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3nc(C4(F)CCOCC4)n(CC)c3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea?
The InChIKey is YVCVHBDXBYBZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-4-28-25(35)29-19-8-6-18(7-9-19)21-31-22-20(23(32-21)34-12-15-37-16-17(34)3)30-24(33(22)5-2)26(27)10-13-36-14-11-26/h6-9,17H,4-5,10-16H2,1-3H3,(H2,28,29,35).
What are the key properties of 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea?
1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea has a molecular weight of 511.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea is sourced from PubChem (CID 67095356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).