1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

C24H33N5O4 — CID 75306514

IUPAC1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(CC(C)O)OC3)cc1
InChIInChI=1S/C24H33N5O4/c1-5-25-23(31)26-18-8-6-17(7-9-18)21-27-20-19(14-33-24(20,4)12-16(3)30)22(28-21)29-10-11-32-13-15(29)2/h6-9,15-16,30H,5,10-14H2,1-4H3,(H2,25,26,31)
InChIKeyTXTIAADRQZTZBX-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.03
Rot. Bonds6

About 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 75306514) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID75306514
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(CC(C)O)OC3)cc1
InChIInChI=1S/C24H33N5O4/c1-5-25-23(31)26-18-8-6-17(7-9-18)21-27-20-19(14-33-24(20,4)12-16(3)30)22(28-21)29-10-11-32-13-15(29)2/h6-9,15-16,30H,5,10-14H2,1-4H3,(H2,25,26,31)
InChIKeyTXTIAADRQZTZBX-UHFFFAOYSA-N
XLogP3.03
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[4-[(7R)-7-[2-(dimethylamino)ethyl]-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 53237262
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-[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-[7-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67177390
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239131
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-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239484
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-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 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) is 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(CC(C)O)OC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is TXTIAADRQZTZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-5-25-23(31)26-18-8-6-17(7-9-18)21-27-20-19(14-33-24(20,4)12-16(3)30)22(28-21)29-10-11-32-13-15(29)2/h6-9,15-16,30H,5,10-14H2,1-4H3,(H2,25,26,31).
What are the key properties of 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 455.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 75306514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).