4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine

C23H32N8O — CID 138600647

IUPAC4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
SMILESCCN1CCC(Oc2nc(C(C)Nc3ncnc(N)c3NN)cc3cccc(C)c23)CC1
InChIInChI=1S/C23H32N8O/c1-4-31-10-8-17(9-11-31)32-23-19-14(2)6-5-7-16(19)12-18(29-23)15(3)28-22-20(30-25)21(24)26-13-27-22/h5-7,12-13,15,17,30H,4,8-11,25H2,1-3H3,(H3,24,26,27,28)
InChIKeyNZGWCDAISOBPEH-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.24
Rot. Bonds7

About 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine

4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine (PubChem CID 138600647) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
PubChem CID138600647
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC Name4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
SMILESCCN1CCC(Oc2nc(C(C)Nc3ncnc(N)c3NN)cc3cccc(C)c23)CC1
InChIInChI=1S/C23H32N8O/c1-4-31-10-8-17(9-11-31)32-23-19-14(2)6-5-7-16(19)12-18(29-23)15(3)28-22-20(30-25)21(24)26-13-27-22/h5-7,12-13,15,17,30H,4,8-11,25H2,1-3H3,(H3,24,26,27,28)
InChIKeyNZGWCDAISOBPEH-UHFFFAOYSA-N
XLogP3.24
TPSA127.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
CID 138600719
N-[1-[8-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[1-[8-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 162263088
3-fluoro-N-[(1S)-1-[8-methyl-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]quinolin-4-amine
CID 71142666
N-[(1S)-1-[8-methyl-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine
CID 69097715
5-(3-imino-2-methanimidoylpropanimidoyl)-4-N-[[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 91417123
8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxy-3-[(2R)-1-(7H-purin-6-yl)propan-2-yl]isoquinoline
CID 153140473
N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
CID 71142632
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 70829286
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide
CID 89418287
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine
CID 69097727

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine (CID 138600647) is 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine is CCN1CCC(Oc2nc(C(C)Nc3ncnc(N)c3NN)cc3cccc(C)c23)CC1.
What is the InChIKey of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
The InChIKey is NZGWCDAISOBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O/c1-4-31-10-8-17(9-11-31)32-23-19-14(2)6-5-7-16(19)12-18(29-23)15(3)28-22-20(30-25)21(24)26-13-27-22/h5-7,12-13,15,17,30H,4,8-11,25H2,1-3H3,(H3,24,26,27,28).
What are the key properties of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine has a molecular weight of 436.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine is sourced from PubChem (CID 138600647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).