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

C26H26N8O2 — CID 70305131

IUPAC2-[[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
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C
InChIInChI=1S/C26H26N8O2/c1-3-33-23-22(19(13-28)24(33)32-10-6-8-18(29)14-32)31(2)26(36)34(25(23)35)15-21-17(12-27)11-16-7-4-5-9-20(16)30-21/h4-5,7,9,11,18H,3,6,8,10,14-15,29H2,1-2H3/t18-/m1/s1
InChIKeyPNRIJQFMJJKKHZ-GOSISDBHSA-N
MW482.55 g/mol
LogP1.79
Rot. Bonds4

About 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

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 (PubChem CID 70305131) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID70305131
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name2-[[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
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C
InChIInChI=1S/C26H26N8O2/c1-3-33-23-22(19(13-28)24(33)32-10-6-8-18(29)14-32)31(2)26(36)34(25(23)35)15-21-17(12-27)11-16-7-4-5-9-20(16)30-21/h4-5,7,9,11,18H,3,6,8,10,14-15,29H2,1-2H3/t18-/m1/s1
InChIKeyPNRIJQFMJJKKHZ-GOSISDBHSA-N
XLogP1.79
TPSA138.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
CID 24856019
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
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
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68961478
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
CID 126755471
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-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 70306169
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-[(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
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(3-cyano-2-pyridinyl)methyl]-N,N,1-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 58023011
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]-5-ethyl-1-methyl-3-(1,5-naphthyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 70305848

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is PNRIJQFMJJKKHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-3-33-23-22(19(13-28)24(33)32-10-6-8-18(29)14-32)31(2)26(36)34(25(23)35)15-21-17(12-27)11-16-7-4-5-9-20(16)30-21/h4-5,7,9,11,18H,3,6,8,10,14-15,29H2,1-2H3/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.55 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70305131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).