tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate

C26H29Cl2N7O4 — CID 154606738

About tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 154606738) has the molecular formula C26H29Cl2N7O4 and a molecular weight of 574.47 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 154606738
• Molecular Formula: C26H29Cl2N7O4
• Molecular Weight: 574.47 g/mol
• Exact Mass: 573.17
• IUPAC Name: tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2nc(Cn3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)co2)C1
• InChI: InChI=1S/C26H29Cl2N7O4/c1-26(2,3)39-25(37)34-8-4-5-16(12-34)23-31-17(14-38-23)13-35-21-20(11-30-35)32-24(33-22(21)36)29-10-15-6-7-18(27)19(28)9-15/h6-7,9,11,14,16H,4-5,8,10,12-13H2,1-3H3,(H2,29,32,33,36)
• InChIKey: RYNKOSTXCGYMNI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 154606738) is tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc(Cn3ncc4nc(NCc5ccc(Cl)c(Cl)c5)[nH]c(=O)c43)co2)C1.

What is the InChIKey of tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate?

The InChIKey is RYNKOSTXCGYMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N7O4/c1-26(2,3)39-25(37)34-8-4-5-16(12-34)23-31-17(14-38-23)13-35-21-20(11-30-35)32-24(33-22(21)36)29-10-15-6-7-18(27)19(28)9-15/h6-7,9,11,14,16H,4-5,8,10,12-13H2,1-3H3,(H2,29,32,33,36).

What are the key properties of tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate?

tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 574.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154606738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).