2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C25H21FN6O — CID 130430018

IUPAC2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(C(C)c3ccccc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H21FN6O/c1-16(18-7-3-5-9-20(18)26)32-21-10-6-4-8-19(21)23(31-32)25-28-15-22(33-2)24(30-25)29-17-11-13-27-14-12-17/h3-16H,1-2H3,(H,27,28,29,30)
InChIKeyZAGQNBFECLXYJQ-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.39
Rot. Bonds6

About 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 130430018) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID130430018
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2nn(C(C)c3ccccc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C25H21FN6O/c1-16(18-7-3-5-9-20(18)26)32-21-10-6-4-8-19(21)23(31-32)25-28-15-22(33-2)24(30-25)29-17-11-13-27-14-12-17/h3-16H,1-2H3,(H,27,28,29,30)
InChIKeyZAGQNBFECLXYJQ-UHFFFAOYSA-N
XLogP5.39
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 130430018) is 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(C(C)c3ccccc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is ZAGQNBFECLXYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-16(18-7-3-5-9-20(18)26)32-21-10-6-4-8-19(21)23(31-32)25-28-15-22(33-2)24(30-25)29-17-11-13-27-14-12-17/h3-16H,1-2H3,(H,27,28,29,30).
What are the key properties of 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 440.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-fluorophenyl)ethyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 130430018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).