2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride

C23H28ClFN6O2 — CID 52948970

IUPAC2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
SMILESCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIInChI=1S/C23H27FN6O2.ClH/c1-4-29-18-11-19(28-9-5-8-23(2,26)14-28)30(20(18)21(31)27(3)22(29)32)13-16-10-17(24)7-6-15(16)12-25;/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3;1H/t23-;/m1./s1
InChIKeyJLKSCYCLWCURKZ-GNAFDRTKSA-N
MW474.97 g/mol
LogP2.32
Rot. Bonds4

About 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride

2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride (PubChem CID 52948970) has the molecular formula C23H28ClFN6O2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
PubChem CID52948970
Molecular FormulaC23H28ClFN6O2
Molecular Weight474.97 g/mol
Exact Mass474.19
IUPAC Name2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
SMILESCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIInChI=1S/C23H27FN6O2.ClH/c1-4-29-18-11-19(28-9-5-8-23(2,26)14-28)30(20(18)21(31)27(3)22(29)32)13-16-10-17(24)7-6-15(16)12-25;/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3;1H/t23-;/m1./s1
InChIKeyJLKSCYCLWCURKZ-GNAFDRTKSA-N
XLogP2.32
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633277
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-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391804
3-{[5-But-2-yn-1-yl-7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-2,4-dioxo-1,2,4,5-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl}isoquinoline-4-carbonitrile
CID 57391831
3-[[7-Cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
CID 57395249
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
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
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 44123747
4-[[7-Cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
CID 57391609
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391802
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391803
6-[(3S)-3-aminopiperidin-1-yl]-3-[(3-cyano-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391805

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
The IUPAC name of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride (CID 52948970) is 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride is CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl.
What is the InChIKey of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
The InChIKey is JLKSCYCLWCURKZ-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H27FN6O2.ClH/c1-4-29-18-11-19(28-9-5-8-23(2,26)14-28)30(20(18)21(31)27(3)22(29)32)13-16-10-17(24)7-6-15(16)12-25;/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3;1H/t23-;/m1./s1.
What are the key properties of 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride?
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride has a molecular weight of 474.97 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1-ethyl-3-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 52948970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).