N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine

C27H30FN5OS — CID 156526773

IUPACN-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
SMILESCNCc1c(F)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C27H30FN5OS/c1-17-20-8-7-19(33-11-13-34-14-12-33)15-22(20)27(32-31-17)30-18(2)25-9-10-26(35-25)21-5-4-6-24(28)23(21)16-29-3/h4-10,15,18,29H,11-14,16H2,1-3H3,(H,30,32)/t18-/m1/s1
InChIKeyUDMYKHCTEQUQQC-GOSISDBHSA-N
MW491.64 g/mol
LogP5.53
Rot. Bonds7

About N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine

N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 156526773) has the molecular formula C27H30FN5OS and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
PubChem CID156526773
Molecular FormulaC27H30FN5OS
Molecular Weight491.64 g/mol
Exact Mass491.22
IUPAC NameN-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
SMILESCNCc1c(F)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1
InChIInChI=1S/C27H30FN5OS/c1-17-20-8-7-19(33-11-13-34-14-12-33)15-22(20)27(32-31-17)30-18(2)25-9-10-26(35-25)21-5-4-6-24(28)23(21)16-29-3/h4-10,15,18,29H,11-14,16H2,1-3H3,(H,30,32)/t18-/m1/s1
InChIKeyUDMYKHCTEQUQQC-GOSISDBHSA-N
XLogP5.53
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine (CID 156526773) is N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine is CNCc1c(F)cccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)s1.
What is the InChIKey of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is UDMYKHCTEQUQQC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30FN5OS/c1-17-20-8-7-19(33-11-13-34-14-12-33)15-22(20)27(32-31-17)30-18(2)25-9-10-26(35-25)21-5-4-6-24(28)23(21)16-29-3/h4-10,15,18,29H,11-14,16H2,1-3H3,(H,30,32)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 491.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 156526773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).