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

C23H23FN8O — CID 24897277

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1
InChIInChI=1S/C23H23FN8O/c24-18-3-1-2-16(10-18)14-32-21-5-4-19(11-17(21)12-29-32)30-23-20(22(25)26-15-27-23)13-28-31-6-8-33-9-7-31/h1-5,10-13,15H,6-9,14H2,(H3,25,26,27,30)/b28-13+
InChIKeyLTZADKANMDZUFP-XODNFHPESA-N
MW446.49 g/mol
LogP3.01
Rot. Bonds6

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

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine (PubChem CID 24897277) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine
PubChem CID24897277
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1
InChIInChI=1S/C23H23FN8O/c24-18-3-1-2-16(10-18)14-32-21-5-4-19(11-17(21)12-29-32)30-23-20(22(25)26-15-27-23)13-28-31-6-8-33-9-7-31/h1-5,10-13,15H,6-9,14H2,(H3,25,26,27,30)/b28-13+
InChIKeyLTZADKANMDZUFP-XODNFHPESA-N
XLogP3.01
TPSA106.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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Bay-41-8543
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4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
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Pyrazolo[1,5-b]pyridazine deriv. 57
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Pyrazolo[1,5-b]pyridazine deriv. 59
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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine (CID 24897277) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine?
The InChIKey is LTZADKANMDZUFP-XODNFHPESA-N. The full InChI is InChI=1S/C23H23FN8O/c24-18-3-1-2-16(10-18)14-32-21-5-4-19(11-17(21)12-29-32)30-23-20(22(25)26-15-27-23)13-28-31-6-8-33-9-7-31/h1-5,10-13,15H,6-9,14H2,(H3,25,26,27,30)/b28-13+.
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine has a molecular weight of 446.49 g/mol, XLogP of 3.01, 6 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-[(E)-morpholin-4-yliminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 24897277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).