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

C26H23FN8O — CID 66920497

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(NN=Cc2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H23FN8O/c1-36-22-8-5-20(6-9-22)34-31-14-23-25(28)29-16-30-26(23)33-21-7-10-24-18(12-21)13-32-35(24)15-17-3-2-4-19(27)11-17/h2-14,16,34H,15H2,1H3,(H3,28,29,30,33)
InChIKeyVILZLAGIVFSSSZ-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.79
Rot. Bonds8

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

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine (PubChem CID 66920497) has the molecular formula C26H23FN8O and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
PubChem CID66920497
Molecular FormulaC26H23FN8O
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(NN=Cc2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1
InChIInChI=1S/C26H23FN8O/c1-36-22-8-5-20(6-9-22)34-31-14-23-25(28)29-16-30-26(23)33-21-7-10-24-18(12-21)13-32-35(24)15-17-3-2-4-19(27)11-17/h2-14,16,34H,15H2,1H3,(H3,28,29,30,33)
InChIKeyVILZLAGIVFSSSZ-UHFFFAOYSA-N
XLogP4.79
TPSA115.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73407059
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
5-[(E)-ethoxyiminomethyl]-4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 172918873
ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 141400528
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601
4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methylpropoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-phenoxyethoxyiminomethyl]pyrimidine-4,6-diamine
CID 172923589
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
CID 172919580

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine (CID 66920497) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine is COc1ccc(NN=Cc2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1.
What is the InChIKey of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine?
The InChIKey is VILZLAGIVFSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O/c1-36-22-8-5-20(6-9-22)34-31-14-23-25(28)29-16-30-26(23)33-21-7-10-24-18(12-21)13-32-35(24)15-17-3-2-4-19(27)11-17/h2-14,16,34H,15H2,1H3,(H3,28,29,30,33).
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine has a molecular weight of 482.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 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-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 66920497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).