1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine

C45H43FN12O4 — CID 136657374

IUPAC1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine
SMILESCOc1ccc(CCN(c2cc(-c3cccc(-c4cc(C)[nH]n4)c3)nc(OC)n2)N(CCc2ccc(OC)c(F)c2)c2cc(-c3cccc(-c4nnn[nH]4)c3)nc(OC)n2)cc1
InChIInChI=1S/C45H43FN12O4/c1-28-22-39(52-51-28)33-10-6-8-31(24-33)37-26-41(49-44(47-37)61-4)57(20-18-29-12-15-35(59-2)16-13-29)58(21-19-30-14-17-40(60-3)36(46)23-30)42-27-38(48-45(50-42)62-5)32-9-7-11-34(25-32)43-53-55-56-54-43/h6-17,22-27H,18-21H2,1-5H3,(H,51,52)(H,53,54,55,56)
InChIKeyBLYCWAKVDIPOEQ-UHFFFAOYSA-N
MW834.92 g/mol
LogP7.37
Rot. Bonds17

About 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine

1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine (PubChem CID 136657374) has the molecular formula C45H43FN12O4 and a molecular weight of 834.92 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine
PubChem CID136657374
Molecular FormulaC45H43FN12O4
Molecular Weight834.92 g/mol
Exact Mass834.35
IUPAC Name1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine
SMILESCOc1ccc(CCN(c2cc(-c3cccc(-c4cc(C)[nH]n4)c3)nc(OC)n2)N(CCc2ccc(OC)c(F)c2)c2cc(-c3cccc(-c4nnn[nH]4)c3)nc(OC)n2)cc1
InChIInChI=1S/C45H43FN12O4/c1-28-22-39(52-51-28)33-10-6-8-31(24-33)37-26-41(49-44(47-37)61-4)57(20-18-29-12-15-35(59-2)16-13-29)58(21-19-30-14-17-40(60-3)36(46)23-30)42-27-38(48-45(50-42)62-5)32-9-7-11-34(25-32)43-53-55-56-54-43/h6-17,22-27H,18-21H2,1-5H3,(H,51,52)(H,53,54,55,56)
InChIKeyBLYCWAKVDIPOEQ-UHFFFAOYSA-N
XLogP7.37
TPSA178.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.92
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine with MolForge

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Related Compounds

[2-(4-methoxy-phenyl)-ethyl]-{2-methoxy-6-[3-(1H-tetrazol-5-yl)-phenyl]-pyrimidin-4-yl}-amine
CID 53319216
N-(2,4-difluorophenyl)-3-(2-methoxy-5-((tetrahydro-2H-pyran-4-ylamino)methyl)phenyl)-1H-pyrazolo[3,4-b]pyridin-6-amine
CID 11655657
3-(5-((cyclopentylamino)methyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-b]pyridin-6-amine
CID 44406264
N-(2,4-difluorophenyl)-3-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11503337
N-(2,4-difluorophenyl)-3-[2-methoxy-5-(methylaminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11632622
N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11655635
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methoxy-6-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine
CID 11668961
N-(2,4-difluorophenyl)-3-[2-methoxy-5-(propylaminomethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11669007
N-(2,4-difluorophenyl)-3-[2-methoxy-5-(piperazin-1-ylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11690941
6-(azetidin-1-yl)-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 18520467
2-N-[1-(4-fluorophenyl)ethyl]-4-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 49835716
4-(3-fluorophenoxy)-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine
CID 49839216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine?
The IUPAC name of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine (CID 136657374) is 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine.
What is the SMILES notation for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine?
The canonical SMILES for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine is COc1ccc(CCN(c2cc(-c3cccc(-c4cc(C)[nH]n4)c3)nc(OC)n2)N(CCc2ccc(OC)c(F)c2)c2cc(-c3cccc(-c4nnn[nH]4)c3)nc(OC)n2)cc1.
What is the InChIKey of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine?
The InChIKey is BLYCWAKVDIPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43FN12O4/c1-28-22-39(52-51-28)33-10-6-8-31(24-33)37-26-41(49-44(47-37)61-4)57(20-18-29-12-15-35(59-2)16-13-29)58(21-19-30-14-17-40(60-3)36(46)23-30)42-27-38(48-45(50-42)62-5)32-9-7-11-34(25-32)43-53-55-56-54-43/h6-17,22-27H,18-21H2,1-5H3,(H,51,52)(H,53,54,55,56).
What are the key properties of 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine?
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine has a molecular weight of 834.92 g/mol, XLogP of 7.37, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-methoxy-6-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methoxy-6-[3-(1H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 136657374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).