6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane

C28H33N7O3S — CID 143491428

About 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane (PubChem CID 143491428) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane
• PubChem CID: 143491428
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane
• SMILES: CC.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4csc(C)n4)c3c2=O)c1
• InChI: InChI=1S/C26H27N7O3S.C2H6/c1-16-30-19(14-37-16)12-33-24-23(21(10-27)25(33)31-8-4-6-18(28)11-31)29-15-32(26(24)35)13-22(34)17-5-3-7-20(9-17)36-2;1-2/h3,5,7,9,14-15,18H,4,6,8,11-13,28H2,1-2H3;1-2H3
• InChIKey: KTDCTEXZGBUAJF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 132.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.73
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]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane (CID 143491428) is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane.

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

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane is CC.COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4csc(C)n4)c3c2=O)c1.

What is the InChIKey of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane?

The InChIKey is KTDCTEXZGBUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S.C2H6/c1-16-30-19(14-37-16)12-33-24-23(21(10-27)25(33)31-8-4-6-18(28)11-31)29-15-32(26(24)35)13-22(34)17-5-3-7-20(9-17)36-2;1-2/h3,5,7,9,14-15,18H,4,6,8,11-13,28H2,1-2H3;1-2H3.

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

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane has a molecular weight of 547.69 g/mol, XLogP of 3.73, 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]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;ethane is sourced from PubChem (CID 143491428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).