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

C27H30N8O — CID 57400488

About 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

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 (PubChem CID 57400488) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57400488
• Molecular Formula: C27H30N8O
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.25
• IUPAC Name: 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
• SMILES: CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c21
• InChI: InChI=1S/C27H30N8O/c1-17(2)10-12-35-25-24(21(13-28)26(35)33-11-6-7-19(29)14-33)30-16-34(27(25)36)15-23-31-18(3)20-8-4-5-9-22(20)32-23/h4-5,8-10,16,19H,6-7,11-12,14-15,29H2,1-3H3/t19-/m0/s1
• InChIKey: UPFZENKKNLKTHW-IBGZPJMESA-N
• XLogP: 3.26
• TPSA: 118.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c21.

What is the InChIKey of 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?

The InChIKey is UPFZENKKNLKTHW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N8O/c1-17(2)10-12-35-25-24(21(13-28)26(35)33-11-6-7-19(29)14-33)30-16-34(27(25)36)15-23-31-18(3)20-8-4-5-9-22(20)32-23/h4-5,8-10,16,19H,6-7,11-12,14-15,29H2,1-3H3/t19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 482.59 g/mol, XLogP of 3.26, 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-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57400488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).