N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine

C28H31ClFN7O2 — CID 121275807

IUPACN-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3nc(N4CCOCC4)nc(Nc4ccc(Cl)cc4)c3F)cc21
InChIInChI=1S/C28H31ClFN7O2/c1-35-24-18-19(2-7-22(24)23(34-35)8-9-36-10-14-38-15-11-36)26-25(30)27(31-21-5-3-20(29)4-6-21)33-28(32-26)37-12-16-39-17-13-37/h2-7,18H,8-17H2,1H3,(H,31,32,33)
InChIKeyDDSXAZPAFPXFJG-UHFFFAOYSA-N
MW552.05 g/mol
LogP4.28
Rot. Bonds7

About N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine

N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 121275807) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID121275807
Molecular FormulaC28H31ClFN7O2
Molecular Weight552.05 g/mol
Exact Mass551.22
IUPAC NameN-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2ccc(-c3nc(N4CCOCC4)nc(Nc4ccc(Cl)cc4)c3F)cc21
InChIInChI=1S/C28H31ClFN7O2/c1-35-24-18-19(2-7-22(24)23(34-35)8-9-36-10-14-38-15-11-36)26-25(30)27(31-21-5-3-20(29)4-6-21)33-28(32-26)37-12-16-39-17-13-37/h2-7,18H,8-17H2,1H3,(H,31,32,33)
InChIKeyDDSXAZPAFPXFJG-UHFFFAOYSA-N
XLogP4.28
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (CID 121275807) is N-(4-chlorophenyl)-5-fluoro-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-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is Cn1nc(CCN2CCOCC2)c2ccc(-c3nc(N4CCOCC4)nc(Nc4ccc(Cl)cc4)c3F)cc21.
What is the InChIKey of N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is DDSXAZPAFPXFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c1-35-24-18-19(2-7-22(24)23(34-35)8-9-36-10-14-38-15-11-36)26-25(30)27(31-21-5-3-20(29)4-6-21)33-28(32-26)37-12-16-39-17-13-37/h2-7,18H,8-17H2,1H3,(H,31,32,33).
What are the key properties of N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 552.05 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-fluoro-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 121275807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).