N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine

C25H21FN6O2 — CID 86732467

IUPACN-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccnc(F)c4)n3)c3ccccc32)cc1
InChIInChI=1S/C25H21FN6O2/c1-33-18-9-7-16(8-10-18)15-32-20-6-4-3-5-19(20)23(31-32)25-28-14-21(34-2)24(30-25)29-17-11-12-27-22(26)13-17/h3-14H,15H2,1-2H3,(H,27,28,29,30)
InChIKeyGQGDUAXCIVOMMO-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.84
Rot. Bonds7

About N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine

N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine (PubChem CID 86732467) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine
PubChem CID86732467
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC NameN-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccnc(F)c4)n3)c3ccccc32)cc1
InChIInChI=1S/C25H21FN6O2/c1-33-18-9-7-16(8-10-18)15-32-20-6-4-3-5-19(20)23(31-32)25-28-14-21(34-2)24(30-25)29-17-11-12-27-22(26)13-17/h3-14H,15H2,1-2H3,(H,27,28,29,30)
InChIKeyGQGDUAXCIVOMMO-UHFFFAOYSA-N
XLogP4.84
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine (CID 86732467) is N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine is COc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccnc(F)c4)n3)c3ccccc32)cc1.
What is the InChIKey of N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
The InChIKey is GQGDUAXCIVOMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-33-18-9-7-16(8-10-18)15-32-20-6-4-3-5-19(20)23(31-32)25-28-14-21(34-2)24(30-25)29-17-11-12-27-22(26)13-17/h3-14H,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine has a molecular weight of 456.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-pyridinyl)-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]indazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 86732467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).