6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H25N7O — CID 57499638

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESC=C=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIInChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-8-19(28)15-31)30-17-32(26(24)34)16-22-20-9-5-4-7-18(20)10-11-29-22/h3-5,7,9-11,17,19H,1,6,8,12-13,15-16,28H2/t19-/m0/s1
InChIKeyCQBFWHIRGMHDRH-IBGZPJMESA-N
MW451.53 g/mol
LogP2.93
Rot. Bonds5

About 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57499638) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57499638
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESC=C=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIInChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-8-19(28)15-31)30-17-32(26(24)34)16-22-20-9-5-4-7-18(20)10-11-29-22/h3-5,7,9-11,17,19H,1,6,8,12-13,15-16,28H2/t19-/m0/s1
InChIKeyCQBFWHIRGMHDRH-IBGZPJMESA-N
XLogP2.93
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-aminopiperidin-1-yl)-5-(3-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965935
6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68963876
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
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
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
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68961478
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 68966872
6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70315430
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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57499638) is 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is C=C=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is CQBFWHIRGMHDRH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-8-19(28)15-31)30-17-32(26(24)34)16-22-20-9-5-4-7-18(20)10-11-29-22/h3-5,7,9-11,17,19H,1,6,8,12-13,15-16,28H2/t19-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57499638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).