5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C24H24N6OS — CID 143491733

IUPAC5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1nc(Cn2cnc3c(C#N)c(N4CCCCC4)n(Cc4ccccc4)c3c2=O)cs1
InChIInChI=1S/C24H24N6OS/c1-17-27-19(15-32-17)14-29-16-26-21-20(12-25)23(28-10-6-3-7-11-28)30(22(21)24(29)31)13-18-8-4-2-5-9-18/h2,4-5,8-9,15-16H,3,6-7,10-11,13-14H2,1H3
InChIKeyYMSZCPVGTMWJMB-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.92
Rot. Bonds5

About 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491733) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID143491733
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1nc(Cn2cnc3c(C#N)c(N4CCCCC4)n(Cc4ccccc4)c3c2=O)cs1
InChIInChI=1S/C24H24N6OS/c1-17-27-19(15-32-17)14-29-16-26-21-20(12-25)23(28-10-6-3-7-11-28)30(22(21)24(29)31)13-18-8-4-2-5-9-18/h2,4-5,8-9,15-16H,3,6-7,10-11,13-14H2,1H3
InChIKeyYMSZCPVGTMWJMB-UHFFFAOYSA-N
XLogP3.92
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile with MolForge

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Related Compounds

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
5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70314123
5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491537
5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491530
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
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-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-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499681
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 755498
methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491697

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491733) is 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1nc(Cn2cnc3c(C#N)c(N4CCCCC4)n(Cc4ccccc4)c3c2=O)cs1.
What is the InChIKey of 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is YMSZCPVGTMWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-17-27-19(15-32-17)14-29-16-26-21-20(12-25)23(28-10-6-3-7-11-28)30(22(21)24(29)31)13-18-8-4-2-5-9-18/h2,4-5,8-9,15-16H,3,6-7,10-11,13-14H2,1H3.
What are the key properties of 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 444.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).