N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid

C104H97ClN24O7 — CID 161022203

IUPACN-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
SMILESC=Cc1cccc2cc([C@H](C)Nc3ncnc4c3ncn4Cc3ccc(OC)cc3)nc(C)c12.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C(=O)O)c5c(C)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C=O)c5c(C)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C)n4)ncnc32)cc1
InChIInChI=1S/C27H26N6O.C26H24N6O3.C26H24N6O2.C25H23ClN6O/c1-5-20-7-6-8-21-13-23(31-18(3)24(20)21)17(2)32-26-25-27(29-15-28-26)33(16-30-25)14-19-9-11-22(34-4)12-10-19;1-15(21-11-18-5-4-6-20(26(33)34)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(35-3)10-8-17;1-16(22-11-19-5-4-6-20(13-33)23(19)17(2)30-22)31-25-24-26(28-14-27-25)32(15-29-24)12-18-7-9-21(34-3)10-8-18;1-15(21-11-18-5-4-6-20(26)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(33-3)10-8-17/h5-13,15-17H,1,14H2,2-4H3,(H,28,29,32);4-11,13-15H,12H2,1-3H3,(H,33,34)(H,27,28,31);4-11,13-16H,12H2,1-3H3,(H,27,28,31);4-11,13-15H,12H2,1-3H3,(H,27,28,31)/t17-;15-;16-;15-/m0000/s1
InChIKeyTYNFCGVNFLOWDQ-OTUCZAKNSA-N
MW1830.53 g/mol
LogP20.46
Rot. Bonds27

About N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid

N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid (PubChem CID 161022203) has the molecular formula C104H97ClN24O7 and a molecular weight of 1830.53 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
PubChem CID161022203
Molecular FormulaC104H97ClN24O7
Molecular Weight1830.53 g/mol
Exact Mass1828.77
IUPAC NameN-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
SMILESC=Cc1cccc2cc([C@H](C)Nc3ncnc4c3ncn4Cc3ccc(OC)cc3)nc(C)c12.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C(=O)O)c5c(C)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C=O)c5c(C)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C)n4)ncnc32)cc1
InChIInChI=1S/C27H26N6O.C26H24N6O3.C26H24N6O2.C25H23ClN6O/c1-5-20-7-6-8-21-13-23(31-18(3)24(20)21)17(2)32-26-25-27(29-15-28-26)33(16-30-25)14-19-9-11-22(34-4)12-10-19;1-15(21-11-18-5-4-6-20(26(33)34)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(35-3)10-8-17;1-16(22-11-19-5-4-6-20(13-33)23(19)17(2)30-22)31-25-24-26(28-14-27-25)32(15-29-24)12-18-7-9-21(34-3)10-8-18;1-15(21-11-18-5-4-6-20(26)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(33-3)10-8-17/h5-13,15-17H,1,14H2,2-4H3,(H,28,29,32);4-11,13-15H,12H2,1-3H3,(H,33,34)(H,27,28,31);4-11,13-16H,12H2,1-3H3,(H,27,28,31);4-11,13-15H,12H2,1-3H3,(H,27,28,31)/t17-;15-;16-;15-/m0000/s1
InChIKeyTYNFCGVNFLOWDQ-OTUCZAKNSA-N
XLogP20.46
TPSA365.37 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.53
LogP ≤ 520.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid with MolForge

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Related Compounds

3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;methane;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
CID 157219165
3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-8-pyridin-3-ylisoquinolin-1-one;3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-8-pyridin-3-yl-2H-isoquinolin-1-one;pyridin-3-ylboronic acid;2,2,2-trifluoroacetic acid
CID 161296769
(S)-8-chloro-3-(1-((9-(4-methoxybenzyl)-9H-purin-6-yl)amino)ethyl)isoquinoline-1-carboxylic acid
CID 68752668
8-Chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
CID 68752676
8-Chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
CID 69080638
3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
CID 69097743
(S)-8-chloro-3-(1-((9-(4-methoxybenzyl)-9H-purin-6-yl)amino)ethyl)isoquinoline-1-carbaldehyde
CID 86665022
8-Chloro-3-[1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
CID 87560773
8-Chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carbaldehyde
CID 87685780
2-[1-[(4-Chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
CID 157318148
4-[8-[(3-Chlorophenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol;4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;1-[3-[8-(2-pyridin-3-ylethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone;3-[8-(pyridin-3-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenol
CID 157385150
3-[(1S)-1-aminoethyl]-8-chloro-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one;8-chloro-2-[(4-methoxyphenyl)methyl]-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2H-isoquinolin-1-one;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]pyrido[3,2-d]pyrimidin-4-amine;2-pyrrolidin-1-ylethanol
CID 158028635

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
The IUPAC name of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid (CID 161022203) is N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid is C=Cc1cccc2cc([C@H](C)Nc3ncnc4c3ncn4Cc3ccc(OC)cc3)nc(C)c12.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C(=O)O)c5c(C)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C=O)c5c(C)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C)n4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
The InChIKey is TYNFCGVNFLOWDQ-OTUCZAKNSA-N. The full InChI is InChI=1S/C27H26N6O.C26H24N6O3.C26H24N6O2.C25H23ClN6O/c1-5-20-7-6-8-21-13-23(31-18(3)24(20)21)17(2)32-26-25-27(29-15-28-26)33(16-30-25)14-19-9-11-22(34-4)12-10-19;1-15(21-11-18-5-4-6-20(26(33)34)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(35-3)10-8-17;1-16(22-11-19-5-4-6-20(13-33)23(19)17(2)30-22)31-25-24-26(28-14-27-25)32(15-29-24)12-18-7-9-21(34-3)10-8-18;1-15(21-11-18-5-4-6-20(26)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(33-3)10-8-17/h5-13,15-17H,1,14H2,2-4H3,(H,28,29,32);4-11,13-15H,12H2,1-3H3,(H,33,34)(H,27,28,31);4-11,13-16H,12H2,1-3H3,(H,27,28,31);4-11,13-15H,12H2,1-3H3,(H,27,28,31)/t17-;15-;16-;15-/m0000/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid has a molecular weight of 1830.53 g/mol, XLogP of 20.46, 27 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-(8-ethenyl-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carbaldehyde;3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid is sourced from PubChem (CID 161022203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).