tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C30H40N6O4 — CID 136639379

About tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 136639379) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 136639379
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: CC(C)NC(C)(C)c1ccc(Nc2nn(C3(CC#N)CCC(C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C30H40N6O4/c1-19(2)34-29(6,7)20-8-10-21(11-9-20)33-25-24-22(13-17-32-26(24)37)36(35-25)30(15-16-31)14-12-23(39-18-30)27(38)40-28(3,4)5/h8-11,13,17,19,23,34H,12,14-15,18H2,1-7H3,(H,32,37)(H,33,35)
• InChIKey: BYNHGTHMKXBXFK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 134.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 136639379) is tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CC(C)NC(C)(C)c1ccc(Nc2nn(C3(CC#N)CCC(C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is BYNHGTHMKXBXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-19(2)34-29(6,7)20-8-10-21(11-9-20)33-25-24-22(13-17-32-26(24)37)36(35-25)30(15-16-31)14-12-23(39-18-30)27(38)40-28(3,4)5/h8-11,13,17,19,23,34H,12,14-15,18H2,1-7H3,(H,32,37)(H,33,35).

What are the key properties of tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 136639379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).