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

C72H86N22O6S2 — CID 162263088

IUPACN-[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
SMILESC=C(C)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c23)CC1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)nc(CCN3CCN(S(C)(=O)=O)CC3)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C25H29N7O.C24H30N8O2S.C23H27N7O3S/c1-15(2)32-10-8-19(9-11-32)33-25-21-16(3)6-5-7-18(21)12-20(31-25)17(4)30-24-22-23(27-13-26-22)28-14-29-24;1-16-5-4-6-18-13-20(17(2)29-24-22-23(26-14-25-22)27-15-28-24)30-19(21(16)18)7-8-31-9-11-32(12-10-31)35(3,33)34;1-14-5-4-6-16-11-18(15(2)28-22-20-21(25-12-24-20)26-13-27-22)29-23(19(14)16)33-17-7-9-30(10-8-17)34(3,31)32/h5-7,12-14,17,19H,1,8-11H2,2-4H3,(H2,26,27,28,29,30);4-6,13-15,17H,7-12H2,1-3H3,(H2,25,26,27,28,29);4-6,11-13,15,17H,7-10H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyZZNFCCLXCOOTCM-UHFFFAOYSA-N
MW1419.76 g/mol
LogP10.45
Rot. Bonds19

About 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

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 (PubChem CID 162263088) has the molecular formula C72H86N22O6S2 and a molecular weight of 1419.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162263088
Molecular FormulaC72H86N22O6S2
Molecular Weight1419.76 g/mol
Exact Mass1418.65
IUPAC NameN-[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
SMILESC=C(C)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c23)CC1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)nc(CCN3CCN(S(C)(=O)=O)CC3)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)nc(OC3CCN(S(C)(=O)=O)CC3)c12
InChIInChI=1S/C25H29N7O.C24H30N8O2S.C23H27N7O3S/c1-15(2)32-10-8-19(9-11-32)33-25-21-16(3)6-5-7-18(21)12-20(31-25)17(4)30-24-22-23(27-13-26-22)28-14-29-24;1-16-5-4-6-18-13-20(17(2)29-24-22-23(26-14-25-22)27-15-28-24)30-19(21(16)18)7-8-31-9-11-32(12-10-31)35(3,33)34;1-14-5-4-6-16-11-18(15(2)28-22-20-21(25-12-24-20)26-13-27-22)29-23(19(14)16)33-17-7-9-30(10-8-17)34(3,31)32/h5-7,12-14,17,19H,1,8-11H2,2-4H3,(H2,26,27,28,29,30);4-6,13-15,17H,7-12H2,1-3H3,(H2,25,26,27,28,29);4-6,11-13,15,17H,7-10H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyZZNFCCLXCOOTCM-UHFFFAOYSA-N
XLogP10.45
TPSA337.84 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.76
LogP ≤ 510.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c23)CC1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)nc(CCN3CCN(S(C)(=O)=O)CC3)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)nc(OC3CCN(S(C)(=O)=O)CC3)c12.
What is the InChIKey of 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?
The InChIKey is ZZNFCCLXCOOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.C24H30N8O2S.C23H27N7O3S/c1-15(2)32-10-8-19(9-11-32)33-25-21-16(3)6-5-7-18(21)12-20(31-25)17(4)30-24-22-23(27-13-26-22)28-14-29-24;1-16-5-4-6-18-13-20(17(2)29-24-22-23(26-14-25-22)27-15-28-24)30-19(21(16)18)7-8-31-9-11-32(12-10-31)35(3,33)34;1-14-5-4-6-16-11-18(15(2)28-22-20-21(25-12-24-20)26-13-27-22)29-23(19(14)16)33-17-7-9-30(10-8-17)34(3,31)32/h5-7,12-14,17,19H,1,8-11H2,2-4H3,(H2,26,27,28,29,30);4-6,13-15,17H,7-12H2,1-3H3,(H2,25,26,27,28,29);4-6,11-13,15,17H,7-10H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 1419.76 g/mol, XLogP of 10.45, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162263088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).