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

C28H26F2N6O3 — CID 23633274

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

6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633274) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 23633274
• Molecular Formula: C28H26F2N6O3
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccc(F)c(F)c4)c3c2=O)c1
• InChI: InChI=1S/C28H26F2N6O3/c1-39-20-6-2-4-18(11-20)24(37)15-35-16-33-25-21(12-31)27(34-9-3-5-19(32)14-34)36(26(25)28(35)38)13-17-7-8-22(29)23(30)10-17/h2,4,6-8,10-11,16,19H,3,5,9,13-15,32H2,1H3/t19-/m0/s1
• InChIKey: KZDFEUIFRKNPHJ-IBGZPJMESA-N
• XLogP: 3.22
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633274) is 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccc(F)c(F)c4)c3c2=O)c1.

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

The InChIKey is KZDFEUIFRKNPHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-39-20-6-2-4-18(11-20)24(37)15-35-16-33-25-21(12-31)27(34-9-3-5-19(32)14-34)36(26(25)28(35)38)13-17-7-8-22(29)23(30)10-17/h2,4,6-8,10-11,16,19H,3,5,9,13-15,32H2,1H3/t19-/m0/s1.

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

6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 532.55 g/mol, XLogP of 3.22, 7 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-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).