6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C22H29N7O4 — CID 70306762

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C
InChIInChI=1S/C22H29N7O4/c1-5-28-18-17(16(21(31)32)19(28)27-8-6-7-14(23)10-27)26(4)22(33)29(20(18)30)11-15-24-12(2)9-13(3)25-15/h9,14H,5-8,10-11,23H2,1-4H3,(H,31,32)/t14-/m1/s1
InChIKeyFUVGKZYUYWDBRF-CQSZACIVSA-N
MW455.52 g/mol
LogP0.60
Rot. Bonds5

About 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid

6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 70306762) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID70306762
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C
InChIInChI=1S/C22H29N7O4/c1-5-28-18-17(16(21(31)32)19(28)27-8-6-7-14(23)10-27)26(4)22(33)29(20(18)30)11-15-24-12(2)9-13(3)25-15/h9,14H,5-8,10-11,23H2,1-4H3,(H,31,32)/t14-/m1/s1
InChIKeyFUVGKZYUYWDBRF-CQSZACIVSA-N
XLogP0.60
TPSA141.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid with MolForge

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Related Compounds

6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 58023010
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 70306169
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 58022951
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 58023015
8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 66767649
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 58022928
6-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanoquinolin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 70307231
2-[[6-[(3R)-3-aminopiperidin-1-yl]-7-cyano-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
CID 70305131
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 143623826
6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-5-ethyl-N-(2-methoxyethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 70307219
6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965423
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-(1,5-naphthyridin-2-ylmethyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70305403

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 70306762) is 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is CCn1c(N2CCC[C@@H](N)C2)c(C(=O)O)c2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is FUVGKZYUYWDBRF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-5-28-18-17(16(21(31)32)19(28)27-8-6-7-14(23)10-27)26(4)22(33)29(20(18)30)11-15-24-12(2)9-13(3)25-15/h9,14H,5-8,10-11,23H2,1-4H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70306762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).