2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one

C27H30N8O3 — CID 172805982

About 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 172805982) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 172805982
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCCN1C(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C)no4)cn3)nc2C1(C)C
• InChI: InChI=1S/C27H30N8O3/c1-5-11-35-25(37)19-14-29-26(33-23(19)27(35,3)4)32-22-12-20(18(13-28-22)24-30-16(2)34-38-24)31-21(15-36)17-9-7-6-8-10-17/h6-10,12-14,21,36H,5,11,15H2,1-4H3,(H2,28,29,31,32,33)/t21-/m1/s1
• InChIKey: RNBRXUAAQPMTPB-OAQYLSRUSA-N
• XLogP: 4.22
• TPSA: 142.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one (CID 172805982) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one is CCCN1C(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C)no4)cn3)nc2C1(C)C.

What is the InChIKey of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is RNBRXUAAQPMTPB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-5-11-35-25(37)19-14-29-26(33-23(19)27(35,3)4)32-22-12-20(18(13-28-22)24-30-16(2)34-38-24)31-21(15-36)17-9-7-6-8-10-17/h6-10,12-14,21,36H,5,11,15H2,1-4H3,(H2,28,29,31,32,33)/t21-/m1/s1.

What are the key properties of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one?

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 514.59 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172805982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).