4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine

C27H24FN7O2 — CID 73407030

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1C=NOCCOc1ccccc1
InChIInChI=1S/C27H24FN7O2/c28-21-6-4-5-19(13-21)17-35-25-10-9-22(14-20(25)15-32-35)34-27-24(26(29)30-18-31-27)16-33-37-12-11-36-23-7-2-1-3-8-23/h1-10,13-16,18H,11-12,17H2,(H3,29,30,31,34)
InChIKeyBOAPAYKALPWFIC-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.77
Rot. Bonds10

About 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine (PubChem CID 73407030) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine
PubChem CID73407030
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1C=NOCCOc1ccccc1
InChIInChI=1S/C27H24FN7O2/c28-21-6-4-5-19(13-21)17-35-25-10-9-22(14-20(25)15-32-35)34-27-24(26(29)30-18-31-27)16-33-37-12-11-36-23-7-2-1-3-8-23/h1-10,13-16,18H,11-12,17H2,(H3,29,30,31,34)
InChIKeyBOAPAYKALPWFIC-UHFFFAOYSA-N
XLogP4.77
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine (CID 73407030) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1C=NOCCOc1ccccc1.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine?
The InChIKey is BOAPAYKALPWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c28-21-6-4-5-19(13-21)17-35-25-10-9-22(14-20(25)15-32-35)34-27-24(26(29)30-18-31-27)16-33-37-12-11-36-23-7-2-1-3-8-23/h1-10,13-16,18H,11-12,17H2,(H3,29,30,31,34).
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine has a molecular weight of 497.53 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-phenoxyethoxyiminomethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 73407030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).