tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C33H44N8O4 — CID 58604288

About tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58604288) has the molecular formula C33H44N8O4 and a molecular weight of 616.77 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 58604288
• Molecular Formula: C33H44N8O4
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.35
• IUPAC Name: tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CN(C)c1cccc(N(C(=O)OC(C)(C)C)c2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4cnn(C)c4)cnn23)c1
• InChI: InChI=1S/C33H44N8O4/c1-32(2,3)44-30(42)39-15-11-12-22(21-39)27-17-28(41-29(36-27)26(19-35-41)23-18-34-38(9)20-23)40(31(43)45-33(4,5)6)25-14-10-13-24(16-25)37(7)8/h10,13-14,16-20,22H,11-12,15,21H2,1-9H3
• InChIKey: AZHJAAIRZONCOP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 110.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58604288) is tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CN(C)c1cccc(N(C(=O)OC(C)(C)C)c2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nc3c(-c4cnn(C)c4)cnn23)c1.

What is the InChIKey of tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is AZHJAAIRZONCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O4/c1-32(2,3)44-30(42)39-15-11-12-22(21-39)27-17-28(41-29(36-27)26(19-35-41)23-18-34-38(9)20-23)40(31(43)45-33(4,5)6)25-14-10-13-24(16-25)37(7)8/h10,13-14,16-20,22H,11-12,15,21H2,1-9H3.

What are the key properties of tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 616.77 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-(dimethylamino)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58604288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).