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

C51H69Cl3N10O2 — CID 167650592

IUPAC3-(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
SMILESC.CC(C)N(CCN)C(C)C.CC(C)N(CCNc1ncc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)C(C)C.Nc1nccc2cc(CCC(=O)c3cnc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C25H32ClN5O.C17H13Cl2N3O.C8H20N2.CH4/c1-16(2)31(17(3)4)12-11-29-25-22(26)14-20(15-30-25)23(32)8-6-18-5-7-21-19(13-18)9-10-28-24(21)27;18-14-8-12(9-22-16(14)19)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;1-7(2)10(6-5-9)8(3)4;/h5,7,9-10,13-17H,6,8,11-12H2,1-4H3,(H2,27,28)(H,29,30);1,3,5-9H,2,4H2,(H2,20,21);7-8H,5-6,9H2,1-4H3;1H4
InChIKeyQNCYQWMSASOVSC-UHFFFAOYSA-N
MW960.54 g/mol
LogP11.25
Rot. Bonds18

About 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

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 (PubChem CID 167650592) has the molecular formula C51H69Cl3N10O2 and a molecular weight of 960.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID167650592
Molecular FormulaC51H69Cl3N10O2
Molecular Weight960.54 g/mol
Exact Mass958.47
IUPAC Name3-(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
SMILESC.CC(C)N(CCN)C(C)C.CC(C)N(CCNc1ncc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)C(C)C.Nc1nccc2cc(CCC(=O)c3cnc(Cl)c(Cl)c3)ccc12
InChIInChI=1S/C25H32ClN5O.C17H13Cl2N3O.C8H20N2.CH4/c1-16(2)31(17(3)4)12-11-29-25-22(26)14-20(15-30-25)23(32)8-6-18-5-7-21-19(13-18)9-10-28-24(21)27;18-14-8-12(9-22-16(14)19)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;1-7(2)10(6-5-9)8(3)4;/h5,7,9-10,13-17H,6,8,11-12H2,1-4H3,(H2,27,28)(H,29,30);1,3,5-9H,2,4H2,(H2,20,21);7-8H,5-6,9H2,1-4H3;1H4
InChIKeyQNCYQWMSASOVSC-UHFFFAOYSA-N
XLogP11.25
TPSA182.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.54
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one
CID 167534824
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-[4-(dimethylamino)anilino]-3-pyridinyl]propan-1-one
CID 167604088
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;methane
CID 167611799
1-[2-[[3-[3-(1-aminoisoquinolin-6-yl)propanoyl]-5-chloro-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 167544748
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 165160029
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-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167607479
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-[5-chloro-2-[(3-piperidin-1-ylphenyl)methylamino]-3-pyridinyl]propan-1-one
CID 167544750
3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
CID 167645623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)N(CCN)C(C)C.CC(C)N(CCNc1ncc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)C(C)C.Nc1nccc2cc(CCC(=O)c3cnc(Cl)c(Cl)c3)ccc12.
What is the InChIKey of 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?
The InChIKey is QNCYQWMSASOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O.C17H13Cl2N3O.C8H20N2.CH4/c1-16(2)31(17(3)4)12-11-29-25-22(26)14-20(15-30-25)23(32)8-6-18-5-7-21-19(13-18)9-10-28-24(21)27;18-14-8-12(9-22-16(14)19)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;1-7(2)10(6-5-9)8(3)4;/h5,7,9-10,13-17H,6,8,11-12H2,1-4H3,(H2,27,28)(H,29,30);1,3,5-9H,2,4H2,(H2,20,21);7-8H,5-6,9H2,1-4H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 960.54 g/mol, XLogP of 11.25, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).