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

C20H25N5O2 — CID 52946149

IUPAC6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C20H25N5O2/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)/t20-/m1/s1
InChIKeyAJXPXEUUDNOLBU-HXUWFJFHSA-N
MW367.45 g/mol
LogP1.39
Rot. Bonds3

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

6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 52946149) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 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.

Molecular Properties

Compound Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID52946149
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c2cc(N3CCC[C@@](C)(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C20H25N5O2/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)/t20-/m1/s1
InChIKeyAJXPXEUUDNOLBU-HXUWFJFHSA-N
XLogP1.39
TPSA89.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 52946149) is 6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
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?
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 is 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?
The InChIKey is AJXPXEUUDNOLBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N5O2/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)/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?
6-[(3R)-3-amino-3-methylpiperidin-1-yl]-5-benzyl-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 367.45 g/mol, XLogP of 1.39, 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 is sourced from PubChem (CID 52946149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).