N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C29H36N8O2 — CID 20609916

IUPACN-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCOc1cccc(-c2ccc(CNc3nc(NC4CCC(NC(C)=O)CC4)nc4c3ncn4C(C)C)cn2)c1
InChIInChI=1S/C29H36N8O2/c1-18(2)37-17-32-26-27(31-16-20-8-13-25(30-15-20)21-6-5-7-24(14-21)39-4)35-29(36-28(26)37)34-23-11-9-22(10-12-23)33-19(3)38/h5-8,13-15,17-18,22-23H,9-12,16H2,1-4H3,(H,33,38)(H2,31,34,35,36)
InChIKeyPKWRUVSRIADEPT-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.95
Rot. Bonds9

About N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 20609916) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
PubChem CID20609916
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC NameN-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCOc1cccc(-c2ccc(CNc3nc(NC4CCC(NC(C)=O)CC4)nc4c3ncn4C(C)C)cn2)c1
InChIInChI=1S/C29H36N8O2/c1-18(2)37-17-32-26-27(31-16-20-8-13-25(30-15-20)21-6-5-7-24(14-21)39-4)35-29(36-28(26)37)34-23-11-9-22(10-12-23)33-19(3)38/h5-8,13-15,17-18,22-23H,9-12,16H2,1-4H3,(H,33,38)(H2,31,34,35,36)
InChIKeyPKWRUVSRIADEPT-UHFFFAOYSA-N
XLogP4.95
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-2-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
CID 45483765
6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609905
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 20609916) is N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is COc1cccc(-c2ccc(CNc3nc(NC4CCC(NC(C)=O)CC4)nc4c3ncn4C(C)C)cn2)c1.
What is the InChIKey of N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is PKWRUVSRIADEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-18(2)37-17-32-26-27(31-16-20-8-13-25(30-15-20)21-6-5-7-24(14-21)39-4)35-29(36-28(26)37)34-23-11-9-22(10-12-23)33-19(3)38/h5-8,13-15,17-18,22-23H,9-12,16H2,1-4H3,(H,33,38)(H2,31,34,35,36).
What are the key properties of N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 528.66 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 20609916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).