tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

C40H48ClN7O6 — CID 130270958

IUPACtert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCOc1cc(C(=O)N2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C40H48ClN7O6/c1-37(2,3)53-35(50)46-14-10-12-40(21-46)22-47(23-40)33(49)26-17-31(52-9)30(18-28(26)41)45-34-43-13-11-29(44-34)24-15-25(19-42)32-27(16-24)39(7,8)20-48(32)36(51)54-38(4,5)6/h11,13,15-18H,10,12,14,20-23H2,1-9H3,(H,43,44,45)
InChIKeyMZJBWDMQKDMMCH-UHFFFAOYSA-N
MW758.32 g/mol
LogP7.93
Rot. Bonds5

About tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate

tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (PubChem CID 130270958) has the molecular formula C40H48ClN7O6 and a molecular weight of 758.32 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
PubChem CID130270958
Molecular FormulaC40H48ClN7O6
Molecular Weight758.32 g/mol
Exact Mass757.34
IUPAC Nametert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
SMILESCOc1cc(C(=O)N2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C40H48ClN7O6/c1-37(2,3)53-35(50)46-14-10-12-40(21-46)22-47(23-40)33(49)26-17-31(52-9)30(18-28(26)41)45-34-43-13-11-29(44-34)24-15-25(19-42)32-27(16-24)39(7,8)20-48(32)36(51)54-38(4,5)6/h11,13,15-18H,10,12,14,20-23H2,1-9H3,(H,43,44,45)
InChIKeyMZJBWDMQKDMMCH-UHFFFAOYSA-N
XLogP7.93
TPSA150.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.32
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130271061
tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130270601
tert-butyl 5-[2-[5-chloro-2-[2-(oxan-2-yloxy)ethoxy]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130271123
CID 156662347
CID 156662347
methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
CID 157441697
tert-butyl 7-cyano-5-[2-[(6-fluoro-1H-indol-4-yl)amino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 138580656
tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate
CID 130268736
tert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268205
tert-butyl 7-cyano-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
CID 130268040
tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 166770789
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139
CID 156662281
CID 156662281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate (CID 130270958) is tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is COc1cc(C(=O)N2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
The InChIKey is MZJBWDMQKDMMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN7O6/c1-37(2,3)53-35(50)46-14-10-12-40(21-46)22-47(23-40)33(49)26-17-31(52-9)30(18-28(26)41)45-34-43-13-11-29(44-34)24-15-25(19-42)32-27(16-24)39(7,8)20-48(32)36(51)54-38(4,5)6/h11,13,15-18H,10,12,14,20-23H2,1-9H3,(H,43,44,45).
What are the key properties of tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate?
tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate has a molecular weight of 758.32 g/mol, XLogP of 7.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-4-[[4-[7-cyano-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-5-yl]pyrimidin-2-yl]amino]-5-methoxybenzoyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 130270958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).