2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C24H18FIN6O — CID 71553620

IUPAC2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3ccc(I)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C24H18FIN6O/c1-33-21-13-28-24(30-23(21)29-17-8-10-27-11-9-17)22-18-4-2-3-5-20(18)32(31-22)14-15-6-7-16(26)12-19(15)25/h2-13H,14H2,1H3,(H,27,28,29,30)
InChIKeySDDZMWQDRJTZHB-UHFFFAOYSA-N
MW552.35 g/mol
LogP5.43
Rot. Bonds6

About 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553620) has the molecular formula C24H18FIN6O and a molecular weight of 552.35 g/mol. Its IUPAC name is 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71553620
Molecular FormulaC24H18FIN6O
Molecular Weight552.35 g/mol
Exact Mass552.06
IUPAC Name2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(Cc3ccc(I)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C24H18FIN6O/c1-33-21-13-28-24(30-23(21)29-17-8-10-27-11-9-17)22-18-4-2-3-5-20(18)32(31-22)14-15-6-7-16(26)12-19(15)25/h2-13H,14H2,1H3,(H,27,28,29,30)
InChIKeySDDZMWQDRJTZHB-UHFFFAOYSA-N
XLogP5.43
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553620) is 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3ccc(I)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is SDDZMWQDRJTZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FIN6O/c1-33-21-13-28-24(30-23(21)29-17-8-10-27-11-9-17)22-18-4-2-3-5-20(18)32(31-22)14-15-6-7-16(26)12-19(15)25/h2-13H,14H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 552.35 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluoro-4-iodophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).