4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one

C23H25N9O4 — CID 170171493

About 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one

4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one (PubChem CID 170171493) has the molecular formula C23H25N9O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one
• PubChem CID: 170171493
• Molecular Formula: C23H25N9O4
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.20
• IUPAC Name: 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one
• SMILES: COc1cc(C(=O)N2CCNC(=O)C2)ccc1Cn1ncc2nc(N)nc(NCc3cc(C)on3)c21
• InChI: InChI=1S/C23H25N9O4/c1-13-7-16(30-36-13)9-26-21-20-17(28-23(24)29-21)10-27-32(20)11-15-4-3-14(8-18(15)35-2)22(34)31-6-5-25-19(33)12-31/h3-4,7-8,10H,5-6,9,11-12H2,1-2H3,(H,25,33)(H3,24,26,28,29)
• InChIKey: WWIBOCZJEGLRHP-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 166.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one?

The IUPAC name of 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one (CID 170171493) is 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one.

What is the SMILES notation for 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one?

The canonical SMILES for 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one is COc1cc(C(=O)N2CCNC(=O)C2)ccc1Cn1ncc2nc(N)nc(NCc3cc(C)on3)c21.

What is the InChIKey of 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one?

The InChIKey is WWIBOCZJEGLRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O4/c1-13-7-16(30-36-13)9-26-21-20-17(28-23(24)29-21)10-27-32(20)11-15-4-3-14(8-18(15)35-2)22(34)31-6-5-25-19(33)12-31/h3-4,7-8,10H,5-6,9,11-12H2,1-2H3,(H,25,33)(H3,24,26,28,29).

What are the key properties of 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one?

4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one has a molecular weight of 491.51 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one is sourced from PubChem (CID 170171493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).