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

C28H29F3N8O3 — CID 70307231

IUPAC6-[(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
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C(=O)NCC(F)(F)F)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C
InChIInChI=1S/C28H29F3N8O3/c1-3-38-23-22(21(24(40)34-15-28(29,30)31)25(38)37-10-6-8-18(33)13-37)36(2)27(42)39(26(23)41)14-20-17(12-32)11-16-7-4-5-9-19(16)35-20/h4-5,7,9,11,18H,3,6,8,10,13-15,33H2,1-2H3,(H,34,40)/t18-/m1/s1
InChIKeyJRMCQPIZIJPLFW-GOSISDBHSA-N
MW582.59 g/mol
LogP2.21
Rot. Bonds6

About 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

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 (PubChem CID 70307231) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID70307231
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC Name6-[(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
SMILESCCn1c(N2CCC[C@@H](N)C2)c(C(=O)NCC(F)(F)F)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C
InChIInChI=1S/C28H29F3N8O3/c1-3-38-23-22(21(24(40)34-15-28(29,30)31)25(38)37-10-6-8-18(33)13-37)36(2)27(42)39(26(23)41)14-20-17(12-32)11-16-7-4-5-9-19(16)35-20/h4-5,7,9,11,18H,3,6,8,10,13-15,33H2,1-2H3,(H,34,40)/t18-/m1/s1
InChIKeyJRMCQPIZIJPLFW-GOSISDBHSA-N
XLogP2.21
TPSA143.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[(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]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 70306169
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
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
CID 126755471
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-[(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-[(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-[(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
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
ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
CID 70327498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(N2CCC[C@@H](N)C2)c(C(=O)NCC(F)(F)F)c2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is JRMCQPIZIJPLFW-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-3-38-23-22(21(24(40)34-15-28(29,30)31)25(38)37-10-6-8-18(33)13-37)36(2)27(42)39(26(23)41)14-20-17(12-32)11-16-7-4-5-9-19(16)35-20/h4-5,7,9,11,18H,3,6,8,10,13-15,33H2,1-2H3,(H,34,40)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 582.59 g/mol, XLogP of 2.21, 6 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-[(3-cyanoquinolin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxo-N-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 70307231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).