3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one

C25H24ClN5O — CID 167604088

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one
SMILESCN(C)c1ccc(Nc2ncc(Cl)cc2C(=O)CCc2ccc3c(N)nccc3c2)cc1
InChIInChI=1S/C25H24ClN5O/c1-31(2)20-7-5-19(6-8-20)30-25-22(14-18(26)15-29-25)23(32)10-4-16-3-9-21-17(13-16)11-12-28-24(21)27/h3,5-9,11-15H,4,10H2,1-2H3,(H2,27,28)(H,29,30)
InChIKeyKDKSOXZFHBQFBZ-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.49
Rot. Bonds7

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one (PubChem CID 167604088) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one
PubChem CID167604088
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one
SMILESCN(C)c1ccc(Nc2ncc(Cl)cc2C(=O)CCc2ccc3c(N)nccc3c2)cc1
InChIInChI=1S/C25H24ClN5O/c1-31(2)20-7-5-19(6-8-20)30-25-22(14-18(26)15-29-25)23(32)10-4-16-3-9-21-17(13-16)11-12-28-24(21)27/h3,5-9,11-15H,4,10H2,1-2H3,(H2,27,28)(H,29,30)
InChIKeyKDKSOXZFHBQFBZ-UHFFFAOYSA-N
XLogP5.49
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 165160029
1-[2-[[3-[3-(1-aminoisoquinolin-6-yl)propanoyl]-5-chloro-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 167544748
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-(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-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
CID 167680257
5-chloro-2-N-[4-(dimethylamino)phenyl]pyridine-2,3-diamine
CID 79021909
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-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
CID 116603375
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-2-[(5-oxopyrrolidin-2-yl)methylamino]pyridine-3-carboxamide
CID 165160025
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607479

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one (CID 167604088) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one is CN(C)c1ccc(Nc2ncc(Cl)cc2C(=O)CCc2ccc3c(N)nccc3c2)cc1.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one?
The InChIKey is KDKSOXZFHBQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-31(2)20-7-5-19(6-8-20)30-25-22(14-18(26)15-29-25)23(32)10-4-16-3-9-21-17(13-16)11-12-28-24(21)27/h3,5-9,11-15H,4,10H2,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 445.95 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 167604088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).