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

C22H30N8O — CID 138600719

IUPAC4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
SMILESCCN1CCC(Oc2nc(C(C)Nc3ncnc(N)c3NN)cc3ccccc23)CC1
InChIInChI=1S/C22H30N8O/c1-3-30-10-8-16(9-11-30)31-22-17-7-5-4-6-15(17)12-18(28-22)14(2)27-21-19(29-24)20(23)25-13-26-21/h4-7,12-14,16,29H,3,8-11,24H2,1-2H3,(H3,23,25,26,27)
InChIKeyNRSQQJFURNDQRQ-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.93
Rot. Bonds7

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

4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine (PubChem CID 138600719) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
PubChem CID138600719
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
SMILESCCN1CCC(Oc2nc(C(C)Nc3ncnc(N)c3NN)cc3ccccc23)CC1
InChIInChI=1S/C22H30N8O/c1-3-30-10-8-16(9-11-30)31-22-17-7-5-4-6-15(17)12-18(28-22)14(2)27-21-19(29-24)20(23)25-13-26-21/h4-7,12-14,16,29H,3,8-11,24H2,1-2H3,(H3,23,25,26,27)
InChIKeyNRSQQJFURNDQRQ-UHFFFAOYSA-N
XLogP2.93
TPSA127.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.93
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)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-[1-[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine
CID 138600647
1-(8-methyl-7H-purin-6-yl)-2-[1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]hydrazine
CID 91608065
N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
CID 57329936
(1-cyclobutyloxyisoquinolin-3-yl)methanamine
CID 62286989
N-[(1S)-1-[5-methyl-4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]ethyl]quinazolin-4-amine
CID 71142632
(1-cyclobutyloxyisoquinolin-3-yl)methanol
CID 62141040
N-methyl-1-[1-(oxan-4-yloxy)isoquinolin-3-yl]methanamine
CID 62288419
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
4-N-(1-ethylpiperidin-4-yl)-4-N-methylpyrimidine-4,6-diamine
CID 80820622
(1-cyclohexyloxyisoquinolin-3-yl)methanamine
CID 62290253
12-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942364
[5-methyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]hydrazine
CID 80920309

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine (CID 138600719) is 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine is CCN1CCC(Oc2nc(C(C)Nc3ncnc(N)c3NN)cc3ccccc23)CC1.
What is the InChIKey of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
The InChIKey is NRSQQJFURNDQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-3-30-10-8-16(9-11-30)31-22-17-7-5-4-6-15(17)12-18(28-22)14(2)27-21-19(29-24)20(23)25-13-26-21/h4-7,12-14,16,29H,3,8-11,24H2,1-2H3,(H3,23,25,26,27).
What are the key properties of 4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine?
4-N-[1-[1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine has a molecular weight of 422.54 g/mol, XLogP of 2.93, 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)oxyisoquinolin-3-yl]ethyl]-5-hydrazinylpyrimidine-4,6-diamine is sourced from PubChem (CID 138600719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).