tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C38H47F3N8O3 — CID 139520638

IUPACtert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(NC3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C38H47F3N8O3/c1-7-24-18-26-31(32(51-22-38(39,40)41)30(24)29-23(2)8-9-28-27(29)19-42-46-28)44-34(43-25-10-14-47(6)15-11-25)45-33(26)48-16-12-37(13-17-48)20-49(21-37)35(50)52-36(3,4)5/h7-9,18-19,25H,1,10-17,20-22H2,2-6H3,(H,42,46)(H,43,44,45)
InChIKeyCPAXIZPOZHLCGN-UHFFFAOYSA-N
MW720.84 g/mol
LogP7.41
Rot. Bonds7

About tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139520638) has the molecular formula C38H47F3N8O3 and a molecular weight of 720.84 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139520638
Molecular FormulaC38H47F3N8O3
Molecular Weight720.84 g/mol
Exact Mass720.37
IUPAC Nametert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(NC3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C38H47F3N8O3/c1-7-24-18-26-31(32(51-22-38(39,40)41)30(24)29-23(2)8-9-28-27(29)19-42-46-28)44-34(43-25-10-14-47(6)15-11-25)45-33(26)48-16-12-37(13-17-48)20-49(21-37)35(50)52-36(3,4)5/h7-9,18-19,25H,1,10-17,20-22H2,2-6H3,(H,42,46)(H,43,44,45)
InChIKeyCPAXIZPOZHLCGN-UHFFFAOYSA-N
XLogP7.41
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
CID 155244634
1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 154641439
1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520516
1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155244471
1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155244601
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155233621
1-[7-[6-cyclopropyl-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546596
1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546108
1-[7-[6-cyclopropyl-2-[7-(2-fluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 166567342
1-[7-[6-cyclopropyl-2-(3,5-dimethyl-1,1-dioxothian-4-yl)oxy-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546290
1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-thiomorpholin-4-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 156546214
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139520638) is tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(NC3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12.
What is the InChIKey of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CPAXIZPOZHLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N8O3/c1-7-24-18-26-31(32(51-22-38(39,40)41)30(24)29-23(2)8-9-28-27(29)19-42-46-28)44-34(43-25-10-14-47(6)15-11-25)45-33(26)48-16-12-37(13-17-48)20-49(21-37)35(50)52-36(3,4)5/h7-9,18-19,25H,1,10-17,20-22H2,2-6H3,(H,42,46)(H,43,44,45).
What are the key properties of tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 720.84 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139520638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).