(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine

C26H28FN5OS — CID 167227689

IUPAC(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine
SMILESCNCc1ccccc1-c1csc([C@@H](N)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C26H28FN5OS/c1-29-14-17-4-2-3-5-20(17)18-12-24(34-16-18)25(28)31-26-22-13-19(32-8-10-33-11-9-32)6-7-21(22)23(27)15-30-26/h2-7,12-13,15-16,25,29H,8-11,14,28H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyHZCAAOMLWYUDRM-VWLOTQADSA-N
MW477.61 g/mol
LogP4.73
Rot. Bonds7

About (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine

(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine (PubChem CID 167227689) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine
PubChem CID167227689
Molecular FormulaC26H28FN5OS
Molecular Weight477.61 g/mol
Exact Mass477.20
IUPAC Name(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine
SMILESCNCc1ccccc1-c1csc([C@@H](N)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C26H28FN5OS/c1-29-14-17-4-2-3-5-20(17)18-12-24(34-16-18)25(28)31-26-22-13-19(32-8-10-33-11-9-32)6-7-21(22)23(27)15-30-26/h2-7,12-13,15-16,25,29H,8-11,14,28H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyHZCAAOMLWYUDRM-VWLOTQADSA-N
XLogP4.73
TPSA75.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-(4-Amino-7-(isoquinolin-4-yl)thieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea
CID 18451253
US11702418, Example 6-13
CID 156526653
1-[4-[4-Amino-7-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451208
N-[(3,4-difluorophenyl)methyl]-2-morpholin-4-yl-7-thiophen-2-ylquinazolin-4-amine
CID 162673337
(3R)-4-[2-(1H-indol-4-yl)-6-thiophen-3-ylquinazolin-4-yl]-3-methylmorpholine
CID 168270540
4-(3-Thiophen-2-ylisoquinolin-1-yl)morpholine
CID 90681461
US11702418, Example 2-1
CID 156495634
US11702418, Example 1-3
CID 156495719
US11702418, Example 3-2
CID 156526880
N-(4-morpholin-4-ylphenyl)-5-thiophen-3-ylpyridin-2-amine
CID 85808435
4-(3-Thiophen-2-ylisoquinolin-1-yl)morpholine;hydrochloride
CID 90681462
(4-Morpholin-4-yl-phenyl)-(6-thiophen-2-yl-quinazolin-4-yl)-amine
CID 15956167

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
The IUPAC name of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine (CID 167227689) is (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine.
What is the SMILES notation for (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
The canonical SMILES for (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine is CNCc1ccccc1-c1csc([C@@H](N)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1.
What is the InChIKey of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
The InChIKey is HZCAAOMLWYUDRM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-29-14-17-4-2-3-5-20(17)18-12-24(34-16-18)25(28)31-26-22-13-19(32-8-10-33-11-9-32)6-7-21(22)23(27)15-30-26/h2-7,12-13,15-16,25,29H,8-11,14,28H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine?
(1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine has a molecular weight of 477.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(4-fluoro-7-morpholin-4-ylisoquinolin-1-yl)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methanediamine is sourced from PubChem (CID 167227689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).