methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

C41H36ClFN6O3 — CID 155229849

IUPACmethyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
SMILESCOC(=O)CC(Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)nc(-c2ccco2)c1F)C(C)(C)C
InChIInChI=1S/C41H36ClFN6O3/c1-40(2,3)32(24-33(50)51-4)45-37-34(43)36(31-21-14-22-52-31)46-38(47-37)35-30-23-29(42)25-44-39(30)49(48-35)41(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h5-23,25,32H,24H2,1-4H3,(H,45,46,47)
InChIKeyOXFBHBTWOIADAE-UHFFFAOYSA-N
MW715.23 g/mol
LogP9.17
Rot. Bonds10

About methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate

methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (PubChem CID 155229849) has the molecular formula C41H36ClFN6O3 and a molecular weight of 715.23 g/mol. Its IUPAC name is methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
PubChem CID155229849
Molecular FormulaC41H36ClFN6O3
Molecular Weight715.23 g/mol
Exact Mass714.25
IUPAC Namemethyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
SMILESCOC(=O)CC(Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)nc(-c2ccco2)c1F)C(C)(C)C
InChIInChI=1S/C41H36ClFN6O3/c1-40(2,3)32(24-33(50)51-4)45-37-34(43)36(31-21-14-22-52-31)46-38(47-37)35-30-23-29(42)25-44-39(30)49(48-35)41(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h5-23,25,32H,24H2,1-4H3,(H,45,46,47)
InChIKeyOXFBHBTWOIADAE-UHFFFAOYSA-N
XLogP9.17
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.23
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
The IUPAC name of methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate (CID 155229849) is methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is COC(=O)CC(Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)nc(-c2ccco2)c1F)C(C)(C)C.
What is the InChIKey of methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
The InChIKey is OXFBHBTWOIADAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClFN6O3/c1-40(2,3)32(24-33(50)51-4)45-37-34(43)36(31-21-14-22-52-31)46-38(47-37)35-30-23-29(42)25-44-39(30)49(48-35)41(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h5-23,25,32H,24H2,1-4H3,(H,45,46,47).
What are the key properties of methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate?
methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate has a molecular weight of 715.23 g/mol, XLogP of 9.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 155229849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).