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

C20H19FN8 — CID 24897045

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine
SMILESCN/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C20H19FN8/c1-23-26-10-17-19(22)24-12-25-20(17)28-16-5-6-18-14(8-16)9-27-29(18)11-13-3-2-4-15(21)7-13/h2-10,12,23H,11H2,1H3,(H3,22,24,25,28)/b26-10+
InChIKeyONVVZBADBZXLMG-NSKAYECMSA-N
MW390.43 g/mol
LogP2.89
Rot. Bonds6

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

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine (PubChem CID 24897045) has the molecular formula C20H19FN8 and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine
PubChem CID24897045
Molecular FormulaC20H19FN8
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine
SMILESCN/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C20H19FN8/c1-23-26-10-17-19(22)24-12-25-20(17)28-16-5-6-18-14(8-16)9-27-29(18)11-13-3-2-4-15(21)7-13/h2-10,12,23H,11H2,1H3,(H3,22,24,25,28)/b26-10+
InChIKeyONVVZBADBZXLMG-NSKAYECMSA-N
XLogP2.89
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
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 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine (CID 24897045) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine is CN/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
The InChIKey is ONVVZBADBZXLMG-NSKAYECMSA-N. The full InChI is InChI=1S/C20H19FN8/c1-23-26-10-17-19(22)24-12-25-20(17)28-16-5-6-18-14(8-16)9-27-29(18)11-13-3-2-4-15(21)7-13/h2-10,12,23H,11H2,1H3,(H3,22,24,25,28)/b26-10+.
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine has a molecular weight of 390.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 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)-(methylhydrazinylidene)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 24897045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).