tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C40H48ClN9O2 — CID 155683752

About tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 155683752) has the molecular formula C40H48ClN9O2 and a molecular weight of 722.34 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 155683752
• Molecular Formula: C40H48ClN9O2
• Molecular Weight: 722.34 g/mol
• Exact Mass: 721.36
• IUPAC Name: tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1cc(C)c(-n2ncc3c(-c4nc5nc(N6CC(N(C)C)C6)nc(N6CCC7(CC6)CN(C(=O)OC(C)(C)C)C7)c5cc4Cl)cccc32)c(C)c1
• InChI: InChI=1S/C40H48ClN9O2/c1-24-16-25(2)34(26(3)17-24)50-32-11-9-10-28(30(32)19-42-50)33-31(41)18-29-35(43-33)44-37(48-20-27(21-48)46(7)8)45-36(29)47-14-12-40(13-15-47)22-49(23-40)38(51)52-39(4,5)6/h9-11,16-19,27H,12-15,20-23H2,1-8H3
• InChIKey: UPFPFQJHTHNXGL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 95.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.34
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 155683752) is tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc(C)c(-n2ncc3c(-c4nc5nc(N6CC(N(C)C)C6)nc(N6CCC7(CC6)CN(C(=O)OC(C)(C)C)C7)c5cc4Cl)cccc32)c(C)c1.

What is the InChIKey of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is UPFPFQJHTHNXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN9O2/c1-24-16-25(2)34(26(3)17-24)50-32-11-9-10-28(30(32)19-42-50)33-31(41)18-29-35(43-33)44-37(48-20-27(21-48)46(7)8)45-36(29)47-14-12-40(13-15-47)22-49(23-40)38(51)52-39(4,5)6/h9-11,16-19,27H,12-15,20-23H2,1-8H3.

What are the key properties of tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 722.34 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[1-(2,4,6-trimethylphenyl)indazol-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155683752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).