6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride

C20H26ClN5O2 — CID 52946148

IUPAC6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C20H25N5O2.ClH/c1-20(21)9-6-10-24(13-20)16-11-15-17(18(26)23(2)19(27)22-15)25(16)12-14-7-4-3-5-8-14;/h3-5,7-8,11H,6,9-10,12-13,21H2,1-2H3,(H,22,27);1H/t20-;/m1./s1
InChIKeyFHQDNNKAKNUEFF-VEIFNGETSA-N
MW403.91 g/mol
LogP1.82
Rot. Bonds3

About 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 52946148) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
PubChem CID52946148
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C20H25N5O2.ClH/c1-20(21)9-6-10-24(13-20)16-11-15-17(18(26)23(2)19(27)22-15)25(16)12-14-7-4-3-5-8-14;/h3-5,7-8,11H,6,9-10,12-13,21H2,1-2H3,(H,22,27);1H/t20-;/m1./s1
InChIKeyFHQDNNKAKNUEFF-VEIFNGETSA-N
XLogP1.82
TPSA89.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride with MolForge

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Related Compounds

7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 1089313
2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 56658248
6-(4-Acryloyl-piperazin-1-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038376
1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4919914
Purin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-aminophenyl]ethenyl]-
CID 5378751
1,2,3,6-Tetrahydropurin-2,6-dione, 1,3,7-trimethyl-8-[2-[3-acetaamino]
CID 5379357
7-Benzyl-3-methyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
CID 679638
7-(3-CL-2-Butenyl)-1,3-dimethyl-8-(4-toluidino)-3,7-dihydro-1H-purine-2,6-dione
CID 1084957
2-[[6-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
CID 56661747

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (CID 52946148) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is Cl.Cn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is FHQDNNKAKNUEFF-VEIFNGETSA-N. The full InChI is InChI=1S/C20H25N5O2.ClH/c1-20(21)9-6-10-24(13-20)16-11-15-17(18(26)23(2)19(27)22-15)25(16)12-14-7-4-3-5-8-14;/h3-5,7-8,11H,6,9-10,12-13,21H2,1-2H3,(H,22,27);1H/t20-;/m1./s1.
What are the key properties of 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 52946148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).