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

C24H25FN8 — CID 24897276

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1
InChIInChI=1S/C24H25FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-14,16H,1-3,9-10,15H2,(H3,26,27,28,31)/b29-14+
InChIKeyRCUSFXIASRCUQJ-IPPBACCNSA-N
MW444.52 g/mol
LogP4.16
Rot. Bonds6

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

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine (PubChem CID 24897276) has the molecular formula C24H25FN8 and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine
PubChem CID24897276
Molecular FormulaC24H25FN8
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1
InChIInChI=1S/C24H25FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-14,16H,1-3,9-10,15H2,(H3,26,27,28,31)/b29-14+
InChIKeyRCUSFXIASRCUQJ-IPPBACCNSA-N
XLogP4.16
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine (CID 24897276) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine is Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine?
The InChIKey is RCUSFXIASRCUQJ-IPPBACCNSA-N. The full InChI is InChI=1S/C24H25FN8/c25-19-6-4-5-17(11-19)15-33-22-8-7-20(12-18(22)13-30-33)31-24-21(23(26)27-16-28-24)14-29-32-9-2-1-3-10-32/h4-8,11-14,16H,1-3,9-10,15H2,(H3,26,27,28,31)/b29-14+.
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine has a molecular weight of 444.52 g/mol, XLogP of 4.16, 6 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-[(E)-piperidin-1-yliminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 24897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).