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

C29H33ClN6O7S — CID 130268205

IUPACtert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
SMILESCOc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCOS(C)(=O)=O)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C29H33ClN6O7S/c1-28(2,3)43-27(37)36-16-29(4,17-41-9-10-42-44(6,38)39)21-12-18(11-19(14-31)24(21)36)22-7-8-32-26(34-22)35-23-13-20(30)15-33-25(23)40-5/h7-8,11-13,15H,9-10,16-17H2,1-6H3,(H,32,34,35)
InChIKeyZTZIAVODUBQLPK-UHFFFAOYSA-N
MW645.14 g/mol
LogP4.82
Rot. Bonds10

About 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

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 (PubChem CID 130268205) has the molecular formula C29H33ClN6O7S and a molecular weight of 645.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
PubChem CID130268205
Molecular FormulaC29H33ClN6O7S
Molecular Weight645.14 g/mol
Exact Mass644.18
IUPAC Nametert-butyl 5-[2-[(5-chloro-2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-methyl-3-(2-methylsulfonyloxyethoxymethyl)-2H-indole-1-carboxylate
SMILESCOc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCOS(C)(=O)=O)CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C29H33ClN6O7S/c1-28(2,3)43-27(37)36-16-29(4,17-41-9-10-42-44(6,38)39)21-12-18(11-19(14-31)24(21)36)22-7-8-32-26(34-22)35-23-13-20(30)15-33-25(23)40-5/h7-8,11-13,15H,9-10,16-17H2,1-6H3,(H,32,34,35)
InChIKeyZTZIAVODUBQLPK-UHFFFAOYSA-N
XLogP4.82
TPSA165.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.14
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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 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 (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
CID 153471911
CID 153472011
CID 153472011
CID 159265748
CID 159265748
CID 153472036
CID 153472036
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-5-[2-[(6-ethoxycarbonyl-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-1-carboxylate
CID 153471907
tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 145427995
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
tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 161359602
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(COCCOS(C)(=O)=O)CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of 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?
The InChIKey is ZTZIAVODUBQLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O7S/c1-28(2,3)43-27(37)36-16-29(4,17-41-9-10-42-44(6,38)39)21-12-18(11-19(14-31)24(21)36)22-7-8-32-26(34-22)35-23-13-20(30)15-33-25(23)40-5/h7-8,11-13,15H,9-10,16-17H2,1-6H3,(H,32,34,35).
What are the key properties of 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?
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 has a molecular weight of 645.14 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130268205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).