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

C26H30N6O3 — CID 68966235

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

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68966235) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 68966235
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.24
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(CC4C[C@H]4C)c3c2=O)c1
• InChI: InChI=1S/C26H30N6O3/c1-16-9-18(16)12-32-24-23(21(11-27)25(32)30-8-4-6-19(28)13-30)29-15-31(26(24)34)14-22(33)17-5-3-7-20(10-17)35-2/h3,5,7,10,15-16,18-19H,4,6,8-9,12-14,28H2,1-2H3/t16-,18?,19?/m1/s1
• InChIKey: RTNZVUXVXLAXHF-IPJUCJBFSA-N
• XLogP: 2.54
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68966235) is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(CC4C[C@H]4C)c3c2=O)c1.

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

The InChIKey is RTNZVUXVXLAXHF-IPJUCJBFSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-9-18(16)12-32-24-23(21(11-27)25(32)30-8-4-6-19(28)13-30)29-15-31(26(24)34)14-22(33)17-5-3-7-20(10-17)35-2/h3,5,7,10,15-16,18-19H,4,6,8-9,12-14,28H2,1-2H3/t16-,18?,19?/m1/s1.

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

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 474.57 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-[[(2R)-2-methylcyclopropyl]methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68966235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).