N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine

C28H32FN7O2 — CID 121272336

IUPACN-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C28H32FN7O2/c1-34-26-18-20(2-7-23(26)24(33-34)8-9-35-10-14-37-15-11-35)25-19-27(30-22-5-3-21(29)4-6-22)32-28(31-25)36-12-16-38-17-13-36/h2-7,18-19H,8-17H2,1H3,(H,30,31,32)
InChIKeyPNXIBQYYAMAUCM-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.62
Rot. Bonds7

About N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine

N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 121272336) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID121272336
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC NameN-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C28H32FN7O2/c1-34-26-18-20(2-7-23(26)24(33-34)8-9-35-10-14-37-15-11-35)25-19-27(30-22-5-3-21(29)4-6-22)32-28(31-25)36-12-16-38-17-13-36/h2-7,18-19H,8-17H2,1H3,(H,30,31,32)
InChIKeyPNXIBQYYAMAUCM-UHFFFAOYSA-N
XLogP3.62
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (CID 121272336) is N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is Cn1nc(CCN2CCOCC2)c2ccc(-c3cc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is PNXIBQYYAMAUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-34-26-18-20(2-7-23(26)24(33-34)8-9-35-10-14-37-15-11-35)25-19-27(30-22-5-3-21(29)4-6-22)32-28(31-25)36-12-16-38-17-13-36/h2-7,18-19H,8-17H2,1H3,(H,30,31,32).
What are the key properties of N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 517.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 121272336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).