ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate

C21H18F2N6O2 — CID 175080033

IUPACethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2nn(Cc3ccccc3F)c3c(F)c(N)cc(N)c23)nc1
InChIInChI=1S/C21H18F2N6O2/c1-2-31-21(30)12-8-26-20(27-9-12)18-16-14(24)7-15(25)17(23)19(16)29(28-18)10-11-5-3-4-6-13(11)22/h3-9H,2,10,24-25H2,1H3
InChIKeyHKCLWXPASKUNRV-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate

ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate (PubChem CID 175080033) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate
PubChem CID175080033
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Nameethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2nn(Cc3ccccc3F)c3c(F)c(N)cc(N)c23)nc1
InChIInChI=1S/C21H18F2N6O2/c1-2-31-21(30)12-8-26-20(27-9-12)18-16-14(24)7-15(25)17(23)19(16)29(28-18)10-11-5-3-4-6-13(11)22/h3-9H,2,10,24-25H2,1H3
InChIKeyHKCLWXPASKUNRV-UHFFFAOYSA-N
XLogP3.16
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 22714274
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
ethyl 4-amino-3-[(2-fluorophenyl)methoxy]benzoate
CID 82778634
ethyl 5-amino-1-[(2-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate;prop-1-ene
CID 142142033
ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate
CID 88533824
diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
CID 90425434
ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19397174
methyl N-[4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634902
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate (CID 175080033) is ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2nn(Cc3ccccc3F)c3c(F)c(N)cc(N)c23)nc1.
What is the InChIKey of ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate?
The InChIKey is HKCLWXPASKUNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-2-31-21(30)12-8-26-20(27-9-12)18-16-14(24)7-15(25)17(23)19(16)29(28-18)10-11-5-3-4-6-13(11)22/h3-9H,2,10,24-25H2,1H3.
What are the key properties of ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate?
ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-diamino-7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 175080033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).