6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C28H29ClN6O — CID 57499681

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(C/C=C/c3ccccc3)cnc12
InChIInChI=1S/C28H28N6O.ClH/c29-17-24-25-26(28(35)33(20-31-25)16-7-13-21-9-3-1-4-10-21)34(18-22-11-5-2-6-12-22)27(24)32-15-8-14-23(30)19-32;/h1-7,9-13,20,23H,8,14-16,18-19,30H2;1H/b13-7+;/t23-;/m0./s1
InChIKeyIAWGLMHCDZHXPX-XTCUHBPGSA-N
MW501.03 g/mol
LogP4.18
Rot. Bonds6

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 57499681) has the molecular formula C28H29ClN6O and a molecular weight of 501.03 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID57499681
Molecular FormulaC28H29ClN6O
Molecular Weight501.03 g/mol
Exact Mass500.21
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(C/C=C/c3ccccc3)cnc12
InChIInChI=1S/C28H28N6O.ClH/c29-17-24-25-26(28(35)33(20-31-25)16-7-13-21-9-3-1-4-10-21)34(18-22-11-5-2-6-12-22)27(24)32-15-8-14-23(30)19-32;/h1-7,9-13,20,23H,8,14-16,18-19,30H2;1H/b13-7+;/t23-;/m0./s1
InChIKeyIAWGLMHCDZHXPX-XTCUHBPGSA-N
XLogP4.18
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.18
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-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 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) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cl.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(C/C=C/c3ccccc3)cnc12.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is IAWGLMHCDZHXPX-XTCUHBPGSA-N. The full InChI is InChI=1S/C28H28N6O.ClH/c29-17-24-25-26(28(35)33(20-31-25)16-7-13-21-9-3-1-4-10-21)34(18-22-11-5-2-6-12-22)27(24)32-15-8-14-23(30)19-32;/h1-7,9-13,20,23H,8,14-16,18-19,30H2;1H/b13-7+;/t23-;/m0./s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 4.18, 6 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-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 57499681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).