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

C28H31ClFN7O2 — CID 121272289

IUPACN-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2cc(F)c(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C28H31ClFN7O2/c1-35-26-17-21(23(30)16-22(26)24(34-35)6-7-36-8-12-38-13-9-36)25-18-27(31-20-4-2-19(29)3-5-20)33-28(32-25)37-10-14-39-15-11-37/h2-5,16-18H,6-15H2,1H3,(H,31,32,33)
InChIKeyCSQACGPPRNMCBC-UHFFFAOYSA-N
MW552.05 g/mol
LogP4.28
Rot. Bonds7

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

N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 121272289) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID121272289
Molecular FormulaC28H31ClFN7O2
Molecular Weight552.05 g/mol
Exact Mass551.22
IUPAC NameN-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCn1nc(CCN2CCOCC2)c2cc(F)c(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C28H31ClFN7O2/c1-35-26-17-21(23(30)16-22(26)24(34-35)6-7-36-8-12-38-13-9-36)25-18-27(31-20-4-2-19(29)3-5-20)33-28(32-25)37-10-14-39-15-11-37/h2-5,16-18H,6-15H2,1H3,(H,31,32,33)
InChIKeyCSQACGPPRNMCBC-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)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (CID 121272289) is N-(4-chlorophenyl)-6-[5-fluoro-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)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is Cn1nc(CCN2CCOCC2)c2cc(F)c(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is CSQACGPPRNMCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c1-35-26-17-21(23(30)16-22(26)24(34-35)6-7-36-8-12-38-13-9-36)25-18-27(31-20-4-2-19(29)3-5-20)33-28(32-25)37-10-14-39-15-11-37/h2-5,16-18H,6-15H2,1H3,(H,31,32,33).
What are the key properties of N-(4-chlorophenyl)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
N-(4-chlorophenyl)-6-[5-fluoro-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)-6-[5-fluoro-1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 121272289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).