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

C20H22N6O — CID 57395273

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C20H22N6O/c1-24-13-23-17-16(10-21)19(25-9-5-8-15(22)12-25)26(18(17)20(24)27)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-9,11-12,22H2,1H3/t15-/m0/s1
InChIKeyIEUCPPWYCHIHPT-HNNXBMFYSA-N
MW362.44 g/mol
LogP1.58
Rot. Bonds3

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57395273) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57395273
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C20H22N6O/c1-24-13-23-17-16(10-21)19(25-9-5-8-15(22)12-25)26(18(17)20(24)27)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-9,11-12,22H2,1H3/t15-/m0/s1
InChIKeyIEUCPPWYCHIHPT-HNNXBMFYSA-N
XLogP1.58
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57395273) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is IEUCPPWYCHIHPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-24-13-23-17-16(10-21)19(25-9-5-8-15(22)12-25)26(18(17)20(24)27)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-9,11-12,22H2,1H3/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 1.58, 3 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-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57395273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).