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

C25H28N8O — CID 57499686

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1cc(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)n(C)n1
InChIInChI=1S/C25H28N8O/c1-17-11-20(30(2)29-17)15-32-16-28-22-21(12-26)24(31-10-6-9-19(27)14-31)33(23(22)25(32)34)13-18-7-4-3-5-8-18/h3-5,7-8,11,16,19H,6,9-10,13-15,27H2,1-2H3/t19-/m0/s1
InChIKeyYVCCMULQUJCDLB-IBGZPJMESA-N
MW456.55 g/mol
LogP2.14
Rot. Bonds5

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57499686) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57499686
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCc1cc(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)n(C)n1
InChIInChI=1S/C25H28N8O/c1-17-11-20(30(2)29-17)15-32-16-28-22-21(12-26)24(31-10-6-9-19(27)14-31)33(23(22)25(32)34)13-18-7-4-3-5-8-18/h3-5,7-8,11,16,19H,6,9-10,13-15,27H2,1-2H3/t19-/m0/s1
InChIKeyYVCCMULQUJCDLB-IBGZPJMESA-N
XLogP2.14
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 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) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cc1cc(Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)n(C)n1.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is YVCCMULQUJCDLB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N8O/c1-17-11-20(30(2)29-17)15-32-16-28-22-21(12-26)24(31-10-6-9-19(27)14-31)33(23(22)25(32)34)13-18-7-4-3-5-8-18/h3-5,7-8,11,16,19H,6,9-10,13-15,27H2,1-2H3/t19-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57499686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).