tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

C31H35N7O3 — CID 171755697

About tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (PubChem CID 171755697) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• PubChem CID: 171755697
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• SMILES: CCC1(O)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC54CC4)ncc3C#N)nc21
• InChI: InChI=1S/C31H35N7O3/c1-5-31(40)11-10-19-6-9-24(35-25(19)31)36-26-21(15-32)16-33-27(37-26)34-22-7-8-23-20(14-22)17-38(18-30(23)12-13-30)28(39)41-29(2,3)4/h6-9,14,16,40H,5,10-13,17-18H2,1-4H3,(H2,33,34,35,36,37)
• InChIKey: ADBODSVJBJTICC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 136.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The IUPAC name of tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (CID 171755697) is tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is CCC1(O)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC54CC4)ncc3C#N)nc21.

What is the InChIKey of tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The InChIKey is ADBODSVJBJTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-5-31(40)11-10-19-6-9-24(35-25(19)31)36-26-21(15-32)16-33-27(37-26)34-22-7-8-23-20(14-22)17-38(18-30(23)12-13-30)28(39)41-29(2,3)4/h6-9,14,16,40H,5,10-13,17-18H2,1-4H3,(H2,33,34,35,36,37).

What are the key properties of tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 171755697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).