2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C22H27N7O5 — CID 66686909

IUPAC2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCNC(=O)CNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(=O)O)C3)cc1
InChIInChI=1S/C22H27N7O5/c1-13-12-34-8-7-29(13)20-16-10-28(22(32)33)11-17(16)26-19(27-20)14-3-5-15(6-4-14)25-21(31)24-9-18(30)23-2/h3-6,13H,7-12H2,1-2H3,(H,23,30)(H,32,33)(H2,24,25,31)
InChIKeyNBHMYIAVOMRZDH-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.23
Rot. Bonds5

About 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 66686909) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID66686909
Molecular FormulaC22H27N7O5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC Name2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCNC(=O)CNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(=O)O)C3)cc1
InChIInChI=1S/C22H27N7O5/c1-13-12-34-8-7-29(13)20-16-10-28(22(32)33)11-17(16)26-19(27-20)14-3-5-15(6-4-14)25-21(31)24-9-18(30)23-2/h3-6,13H,7-12H2,1-2H3,(H,23,30)(H,32,33)(H2,24,25,31)
InChIKeyNBHMYIAVOMRZDH-UHFFFAOYSA-N
XLogP1.23
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

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
ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 86663162
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-(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-[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
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66687179
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
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-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-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 67176579
1-ethyl-3-[4-[6-(2-methoxyacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239098

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 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) is 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is CNC(=O)CNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(C(=O)O)C3)cc1.
What is the InChIKey of 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is NBHMYIAVOMRZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-13-12-34-8-7-29(13)20-16-10-28(22(32)33)11-17(16)26-19(27-20)14-3-5-15(6-4-14)25-21(31)24-9-18(30)23-2/h3-6,13H,7-12H2,1-2H3,(H,23,30)(H,32,33)(H2,24,25,31).
What are the key properties of 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 66686909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).