4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine

C25H27FN8O — CID 24897279

IUPAC4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine
SMILESCOC[C@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H27FN8O/c1-35-15-21-6-3-9-33(21)31-13-22-24(27)28-16-29-25(22)32-20-7-8-23-18(11-20)12-30-34(23)14-17-4-2-5-19(26)10-17/h2,4-5,7-8,10-13,16,21H,3,6,9,14-15H2,1H3,(H3,27,28,29,32)/b31-13+/t21-/m1/s1
InChIKeyITVLSWHERKANSP-RWINEGRVSA-N
MW474.54 g/mol
LogP3.78
Rot. Bonds8

About 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine

4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine (PubChem CID 24897279) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine
PubChem CID24897279
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine
SMILESCOC[C@H]1CCCN1/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H27FN8O/c1-35-15-21-6-3-9-33(21)31-13-22-24(27)28-16-29-25(22)32-20-7-8-23-18(11-20)12-30-34(23)14-17-4-2-5-19(26)10-17/h2,4-5,7-8,10-13,16,21H,3,6,9,14-15H2,1H3,(H3,27,28,29,32)/b31-13+/t21-/m1/s1
InChIKeyITVLSWHERKANSP-RWINEGRVSA-N
XLogP3.78
TPSA106.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine (CID 24897279) is 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine is COC[C@H]1CCCN1/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)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine?
The InChIKey is ITVLSWHERKANSP-RWINEGRVSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-35-15-21-6-3-9-33(21)31-13-22-24(27)28-16-29-25(22)32-20-7-8-23-18(11-20)12-30-34(23)14-17-4-2-5-19(26)10-17/h2,4-5,7-8,10-13,16,21H,3,6,9,14-15H2,1H3,(H3,27,28,29,32)/b31-13+/t21-/m1/s1.
What are the key properties of 4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine?
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine has a molecular weight of 474.54 g/mol, XLogP of 3.78, 8 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)-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 24897279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).