N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide

C30H37FN8 — CID 142017414

IUPACN'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
SMILESCC/C(N)=N\C1CCC(Nc2nc(NCc3ccc(-c4ccc(F)cc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C30H37FN8/c1-4-26(32)35-24-13-15-25(16-14-24)36-30-37-28(27-29(38-30)39(18-34-27)19(2)3)33-17-20-5-7-21(8-6-20)22-9-11-23(31)12-10-22/h5-12,18-19,24-25H,4,13-17H2,1-3H3,(H2,32,35)(H2,33,36,37,38)
InChIKeyREWYAWMQFBPQOR-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.32
Rot. Bonds9

About N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide

N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide (PubChem CID 142017414) has the molecular formula C30H37FN8 and a molecular weight of 528.68 g/mol. Its IUPAC name is N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide.

Molecular Properties

Compound NameN'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
PubChem CID142017414
Molecular FormulaC30H37FN8
Molecular Weight528.68 g/mol
Exact Mass528.31
IUPAC NameN'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
SMILESCC/C(N)=N\C1CCC(Nc2nc(NCc3ccc(-c4ccc(F)cc4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C30H37FN8/c1-4-26(32)35-24-13-15-25(16-14-24)36-30-37-28(27-29(38-30)39(18-34-27)19(2)3)33-17-20-5-7-21(8-6-20)22-9-11-23(31)12-10-22/h5-12,18-19,24-25H,4,13-17H2,1-3H3,(H2,32,35)(H2,33,36,37,38)
InChIKeyREWYAWMQFBPQOR-UHFFFAOYSA-N
XLogP6.32
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
CID 45483749
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
CID 142220718
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide?
The IUPAC name of N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide (CID 142017414) is N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide.
What is the SMILES notation for N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide?
The canonical SMILES for N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide is CC/C(N)=N\C1CCC(Nc2nc(NCc3ccc(-c4ccc(F)cc4)cc3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide?
The InChIKey is REWYAWMQFBPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8/c1-4-26(32)35-24-13-15-25(16-14-24)36-30-37-28(27-29(38-30)39(18-34-27)19(2)3)33-17-20-5-7-21(8-6-20)22-9-11-23(31)12-10-22/h5-12,18-19,24-25H,4,13-17H2,1-3H3,(H2,32,35)(H2,33,36,37,38).
What are the key properties of N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide?
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide has a molecular weight of 528.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide is sourced from PubChem (CID 142017414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).