3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C18H28N6O3 — CID 166746415

IUPAC3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nc(OCC2CCCN2C)nc2c1CNC2
InChIInChI=1S/C18H28N6O3/c1-12-10-23(18(25)26)6-7-24(12)16-14-8-19-9-15(14)20-17(21-16)27-11-13-4-3-5-22(13)2/h12-13,19H,3-11H2,1-2H3,(H,25,26)
InChIKeyDZMUGQKNKDVKTR-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.74
Rot. Bonds4

About 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 166746415) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID166746415
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nc(OCC2CCCN2C)nc2c1CNC2
InChIInChI=1S/C18H28N6O3/c1-12-10-23(18(25)26)6-7-24(12)16-14-8-19-9-15(14)20-17(21-16)27-11-13-4-3-5-22(13)2/h12-13,19H,3-11H2,1-2H3,(H,25,26)
InChIKeyDZMUGQKNKDVKTR-UHFFFAOYSA-N
XLogP0.74
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 155211103
(3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225815
2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 154627855
3-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]propanamide
CID 166752862
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 174149412
1-[(3S)-4-[(7S)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156898343
(3S)-4-[7-[hydroxy(naphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 170169519
1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166752830
4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175100532
ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
CID 167526406
1-[(3S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389352
[1-[[4-(2-methylazepan-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
CID 166141736

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 166746415) is 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1c1nc(OCC2CCCN2C)nc2c1CNC2.
What is the InChIKey of 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is DZMUGQKNKDVKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-12-10-23(18(25)26)6-7-24(12)16-14-8-19-9-15(14)20-17(21-16)27-11-13-4-3-5-22(13)2/h12-13,19H,3-11H2,1-2H3,(H,25,26).
What are the key properties of 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 166746415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).