6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C25H25N7O3S — CID 68964128

About 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68964128) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 68964128
• Molecular Formula: C25H25N7O3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4cscn4)c3c2=O)c1
• InChI: InChI=1S/C25H25N7O3S/c1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18/h2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3
• InChIKey: JIJBTABGQUSLLP-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 132.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68964128) is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4cscn4)c3c2=O)c1.

What is the InChIKey of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is JIJBTABGQUSLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-35-19-6-2-4-16(8-19)21(33)12-31-14-28-22-20(9-26)24(30-7-3-5-17(27)10-30)32(23(22)25(31)34)11-18-13-36-15-29-18/h2,4,6,8,13-15,17H,3,5,7,10-12,27H2,1H3.

What are the key properties of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 503.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).