6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C19H19ClN6O — CID 23633774

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C19H19ClN6O/c1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14/h4-7,11,13H,2-3,8,10,22H2,1H3/t13-/m0/s1
InChIKeyFCIDVAJGPGNNFW-ZDUSSCGKSA-N
MW382.86 g/mol
LogP2.18
Rot. Bonds2

About 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633774) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633774
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C19H19ClN6O/c1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14/h4-7,11,13H,2-3,8,10,22H2,1H3/t13-/m0/s1
InChIKeyFCIDVAJGPGNNFW-ZDUSSCGKSA-N
XLogP2.18
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965935
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499686
6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68963876
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499681
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499657
6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
CID 143491685
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68960860
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68966253

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633774) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is FCIDVAJGPGNNFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-24-11-23-16-15(9-21)18(25-8-2-3-13(22)10-25)26(17(16)19(24)27)14-6-4-12(20)5-7-14/h4-7,11,13H,2-3,8,10,22H2,1H3/t13-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 382.86 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).