1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H30N8O2 — CID 67177078

IUPAC1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(c2cc(C)ncn2)C3)cc1
InChIInChI=1S/C25H30N8O2/c1-4-26-25(34)29-19-7-5-18(6-8-19)23-30-21-13-32(22-11-16(2)27-15-28-22)12-20(21)24(31-23)33-9-10-35-14-17(33)3/h5-8,11,15,17H,4,9-10,12-14H2,1-3H3,(H2,26,29,34)
InChIKeyKJWXZOMDTLCUSX-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.13
Rot. Bonds5

About 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67177078) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID67177078
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(c2cc(C)ncn2)C3)cc1
InChIInChI=1S/C25H30N8O2/c1-4-26-25(34)29-19-7-5-18(6-8-19)23-30-21-13-32(22-11-16(2)27-15-28-22)12-20(21)24(31-23)33-9-10-35-14-17(33)3/h5-8,11,15,17H,4,9-10,12-14H2,1-3H3,(H2,26,29,34)
InChIKeyKJWXZOMDTLCUSX-UHFFFAOYSA-N
XLogP3.13
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(6-methylpyrimidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239346
1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]urea
CID 59239385
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
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(1,3-thiazol-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178584
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
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-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276455
N-ethyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67177466
1-[4-[7-(2-aminoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276592
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176426

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67177078) is 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(c2cc(C)ncn2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is KJWXZOMDTLCUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-4-26-25(34)29-19-7-5-18(6-8-19)23-30-21-13-32(22-11-16(2)27-15-28-22)12-20(21)24(31-23)33-9-10-35-14-17(33)3/h5-8,11,15,17H,4,9-10,12-14H2,1-3H3,(H2,26,29,34).
What are the key properties of 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 474.57 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(6-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67177078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).