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
SMILESCC1=NN(C(=C1)CN2C=NC3=C(C2=O)N(C(=C3C#N)N4CCC[C@@H](C4)N)CC5=CC=CC=C5)C
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
MW456.50 g/mol
LogP1.60
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 456.50 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 Weight456.50 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
SMILESCC1=NN(C(=C1)CN2C=NC3=C(C2=O)N(C(=C3C#N)N4CCC[C@@H](C4)N)CC5=CC=CC=C5)C
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
XLogP1.60
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity819

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 CC1=NN(C(=C1)CN2C=NC3=C(C2=O)N(C(=C3C#N)N4CCC[C@@H](C4)N)CC5=CC=CC=C5)C.
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 456.50 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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).