3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one

C25H31ClN6O — CID 167534824

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
SMILESCN1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C25H31ClN6O/c1-31-11-13-32(14-12-31)10-2-8-29-25-22(26)16-20(17-30-25)23(33)6-4-18-3-5-21-19(15-18)7-9-28-24(21)27/h3,5,7,9,15-17H,2,4,6,8,10-14H2,1H3,(H2,27,28)(H,29,30)
InChIKeyMUSWAHWXSBBGQA-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.73
Rot. Bonds9

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one (PubChem CID 167534824) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
PubChem CID167534824
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
SMILESCN1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
InChIInChI=1S/C25H31ClN6O/c1-31-11-13-32(14-12-31)10-2-8-29-25-22(26)16-20(17-30-25)23(33)6-4-18-3-5-21-19(15-18)7-9-28-24(21)27/h3,5,7,9,15-17H,2,4,6,8,10-14H2,1H3,(H2,27,28)(H,29,30)
InChIKeyMUSWAHWXSBBGQA-UHFFFAOYSA-N
XLogP3.73
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[2-[di(propan-2-yl)amino]ethylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-(5,6-dichloro-3-pyridinyl)propan-1-one;N',N'-di(propan-2-yl)ethane-1,2-diamine;methane
CID 167650592
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607479
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-[5-chloro-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]-3-pyridinyl]propan-1-one
CID 167543965
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-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-6-piperidin-1-ylhexanamide
CID 167578272
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one
CID 167604088
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 165160029
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
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyridine-3-carboxamide;methane
CID 167535597

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one (CID 167534824) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one is CN1CCN(CCCNc2ncc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one?
The InChIKey is MUSWAHWXSBBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-31-11-13-32(14-12-31)10-2-8-29-25-22(26)16-20(17-30-25)23(33)6-4-18-3-5-21-19(15-18)7-9-28-24(21)27/h3,5,7,9,15-17H,2,4,6,8,10-14H2,1H3,(H2,27,28)(H,29,30).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one has a molecular weight of 467.02 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 167534824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).