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

C26H22FN7O — CID 44587526

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H22FN7O/c1-35-22-8-5-20(6-9-22)29-14-23-25(28)30-16-31-26(23)33-21-7-10-24-18(12-21)13-32-34(24)15-17-3-2-4-19(27)11-17/h2-14,16H,15H2,1H3,(H3,28,30,31,33)/b29-14+
InChIKeyDRLWGTWSWZETCV-IPPBACCNSA-N
MW467.51 g/mol
LogP5.10
Rot. Bonds7

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

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine (PubChem CID 44587526) has the molecular formula C26H22FN7O and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine
PubChem CID44587526
Molecular FormulaC26H22FN7O
Molecular Weight467.51 g/mol
Exact Mass467.19
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H22FN7O/c1-35-22-8-5-20(6-9-22)29-14-23-25(28)30-16-31-26(23)33-21-7-10-24-18(12-21)13-32-34(24)15-17-3-2-4-19(27)11-17/h2-14,16H,15H2,1H3,(H3,28,30,31,33)/b29-14+
InChIKeyDRLWGTWSWZETCV-IPPBACCNSA-N
XLogP5.10
TPSA103.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine (CID 44587526) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine is COc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine?
The InChIKey is DRLWGTWSWZETCV-IPPBACCNSA-N. The full InChI is InChI=1S/C26H22FN7O/c1-35-22-8-5-20(6-9-22)29-14-23-25(28)30-16-31-26(23)33-21-7-10-24-18(12-21)13-32-34(24)15-17-3-2-4-19(27)11-17/h2-14,16H,15H2,1H3,(H3,28,30,31,33)/b29-14+.
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine has a molecular weight of 467.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 44587526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).