5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine

C21H21FN8 — CID 24897043

IUPAC5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
SMILESCN(C)/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+
InChIKeyBVBMTEPFJRTLEL-KBKYJPHKSA-N
MW404.45 g/mol
LogP3.23
Rot. Bonds6

About 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine

5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine (PubChem CID 24897043) has the molecular formula C21H21FN8 and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
PubChem CID24897043
Molecular FormulaC21H21FN8
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
SMILESCN(C)/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+
InChIKeyBVBMTEPFJRTLEL-KBKYJPHKSA-N
XLogP3.23
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?
The IUPAC name of 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine (CID 24897043) is 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine is CN(C)/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?
The InChIKey is BVBMTEPFJRTLEL-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+.
What are the key properties of 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?
5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine has a molecular weight of 404.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(dimethylhydrazinylidene)methyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 24897043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).