3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one

C22H25ClN4OS — CID 167607479

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
SMILESCN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C22H25ClN4OS/c1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24/h2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25)
InChIKeyDFAWPKCJPWLQRX-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.09
Rot. Bonds6

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one (PubChem CID 167607479) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
PubChem CID167607479
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
SMILESCN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C22H25ClN4OS/c1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24/h2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25)
InChIKeyDFAWPKCJPWLQRX-UHFFFAOYSA-N
XLogP4.09
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;methane
CID 167689560
3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167591627
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
CID 167611799
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
1-[3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]phenyl]pyrrolidin-2-one
CID 167571449
3-[[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]methyl]benzonitrile;methane
CID 167672468
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
CID 167652660
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
3-(1-aminoisoquinolin-6-yl)-1-[6-[(1-methylpiperidin-4-yl)methylamino]pyrazin-2-yl]propan-1-one
CID 167554786
3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid
CID 167551916
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
CID 167543965
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(4-oxopentylamino)methyl]thiophene-2-carboxamide;methane
CID 167553538

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one (CID 167607479) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one is CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
The InChIKey is DFAWPKCJPWLQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24/h2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one has a molecular weight of 428.99 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 167607479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).