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

C25H36N6O3 — CID 53237262

IUPAC1-[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
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCN(C)C)OC3)cc1
InChIInChI=1S/C25H36N6O3/c1-6-26-24(32)27-19-9-7-18(8-10-19)22-28-21-20(16-34-25(21,3)11-12-30(4)5)23(29-22)31-13-14-33-15-17(31)2/h7-10,17H,6,11-16H2,1-5H3,(H2,26,27,32)/t17-,25+/m0/s1
InChIKeyYXCSOVNWVXUYBY-SSOJOUAXSA-N
MW468.60 g/mol
LogP3.21
Rot. Bonds7

About 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

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 (PubChem CID 53237262) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID53237262
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name1-[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
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCN(C)C)OC3)cc1
InChIInChI=1S/C25H36N6O3/c1-6-26-24(32)27-19-9-7-18(8-10-19)22-28-21-20(16-34-25(21,3)11-12-30(4)5)23(29-22)31-13-14-33-15-17(31)2/h7-10,17H,6,11-16H2,1-5H3,(H2,26,27,32)/t17-,25+/m0/s1
InChIKeyYXCSOVNWVXUYBY-SSOJOUAXSA-N
XLogP3.21
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-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-[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-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-[4-[7-(2-amino-2-methylpropanoyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67177015
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCN(C)C)OC3)cc1.
What is the InChIKey of 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?
The InChIKey is YXCSOVNWVXUYBY-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-6-26-24(32)27-19-9-7-18(8-10-19)22-28-21-20(16-34-25(21,3)11-12-30(4)5)23(29-22)31-13-14-33-15-17(31)2/h7-10,17H,6,11-16H2,1-5H3,(H2,26,27,32)/t17-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.60 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53237262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).