7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one

C23H26F2N6O3 — CID 70993836

About 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one

7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 70993836) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 70993836
• Molecular Formula: C23H26F2N6O3
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20
• IUPAC Name: 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: COc1cccc(C(=O)Cn2cnc3c(N)c(N4CCC[C@H](N)C4)n(CC=C(F)F)c3c2=O)c1
• InChI: InChI=1S/C23H26F2N6O3/c1-34-16-6-2-4-14(10-16)17(32)12-30-13-28-20-19(27)22(29-8-3-5-15(26)11-29)31(9-7-18(24)25)21(20)23(30)33/h2,4,6-7,10,13,15H,3,5,8-9,11-12,26-27H2,1H3/t15-/m0/s1
• InChIKey: ZKKNAOJAYRNZGQ-HNNXBMFYSA-N
• XLogP: 2.38
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one (CID 70993836) is 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one is COc1cccc(C(=O)Cn2cnc3c(N)c(N4CCC[C@H](N)C4)n(CC=C(F)F)c3c2=O)c1.

What is the InChIKey of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is ZKKNAOJAYRNZGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-34-16-6-2-4-14(10-16)17(32)12-30-13-28-20-19(27)22(29-8-3-5-15(26)11-29)31(9-7-18(24)25)21(20)23(30)33/h2,4,6-7,10,13,15H,3,5,8-9,11-12,26-27H2,1H3/t15-/m0/s1.

What are the key properties of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one?

7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 472.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 70993836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).