tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C32H33N9O2 — CID 122584156

About tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 122584156) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 122584156
• Molecular Formula: C32H33N9O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: Cn1ncc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC5(CCN(C(=O)OC(C)(C)C)C5)C4)n4ccnc34)cnc21
• InChI: InChI=1S/C32H33N9O2/c1-31(2,3)43-30(42)40-13-10-32(20-40)9-12-39(19-32)29-37-26(22-7-5-21(16-33)6-8-22)25(28-34-11-14-41(28)29)23-15-24-18-36-38(4)27(24)35-17-23/h5-8,11,14-15,17-18H,9-10,12-13,19-20H2,1-4H3
• InChIKey: KYKDGUHFMWBIOG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 117.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 122584156) is tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is Cn1ncc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC5(CCN(C(=O)OC(C)(C)C)C5)C4)n4ccnc34)cnc21.

What is the InChIKey of tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is KYKDGUHFMWBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-31(2,3)43-30(42)40-13-10-32(20-40)9-12-39(19-32)29-37-26(22-7-5-21(16-33)6-8-22)25(28-34-11-14-41(28)29)23-15-24-18-36-38(4)27(24)35-17-23/h5-8,11,14-15,17-18H,9-10,12-13,19-20H2,1-4H3.

What are the key properties of tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 575.68 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-(4-cyanophenyl)-8-(1-methylpyrazolo[3,4-b]pyridin-5-yl)imidazo[1,2-c]pyrimidin-5-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 122584156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).