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

C23H28N8O2 — CID 66687190

IUPAC1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1CN(C)C2
InChIInChI=1S/C23H28N8O2/c1-15-14-33-9-8-31(15)22-19-12-29(2)13-20(19)27-21(28-22)16-4-6-17(7-5-16)25-23(32)26-18-10-24-30(3)11-18/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H2,25,26,32)
InChIKeyHTCUZEHPJSGUGM-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.69
Rot. Bonds4

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

1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 66687190) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID66687190
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1CN(C)C2
InChIInChI=1S/C23H28N8O2/c1-15-14-33-9-8-31(15)22-19-12-29(2)13-20(19)27-21(28-22)16-4-6-17(7-5-16)25-23(32)26-18-10-24-30(3)11-18/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H2,25,26,32)
InChIKeyHTCUZEHPJSGUGM-UHFFFAOYSA-N
XLogP2.69
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 67179227
1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
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-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 57462665
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
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
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-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912975
1-[4-[4-[2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 59380126

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (CID 66687190) is 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1CN(C)C2.
What is the InChIKey of 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is HTCUZEHPJSGUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-15-14-33-9-8-31(15)22-19-12-29(2)13-20(19)27-21(28-22)16-4-6-17(7-5-16)25-23(32)26-18-10-24-30(3)11-18/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H2,25,26,32).
What are the key properties of 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 448.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 66687190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).