2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine

C30H38F6N8 — CID 59072120

IUPAC2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C30H38F6N8/c31-29(32,33)19-6-5-18(24(15-19)30(34,35)36)16-43-13-11-22(12-14-43)39-26-25-27(44(17-38-25)23-3-1-2-4-23)42-28(41-26)40-21-9-7-20(37)8-10-21/h5-6,15,17,20-23H,1-4,7-14,16,37H2,(H2,39,40,41,42)
InChIKeyKUSVLHCHOQJBDX-UHFFFAOYSA-N
MW624.68 g/mol
LogP6.74
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 59072120) has the molecular formula C30H38F6N8 and a molecular weight of 624.68 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
PubChem CID59072120
Molecular FormulaC30H38F6N8
Molecular Weight624.68 g/mol
Exact Mass624.31
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C30H38F6N8/c31-29(32,33)19-6-5-18(24(15-19)30(34,35)36)16-43-13-11-22(12-14-43)39-26-25-27(44(17-38-25)23-3-1-2-4-23)42-28(41-26)40-21-9-7-20(37)8-10-21/h5-6,15,17,20-23H,1-4,7-14,16,37H2,(H2,39,40,41,42)
InChIKeyKUSVLHCHOQJBDX-UHFFFAOYSA-N
XLogP6.74
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896349
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91326556
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[2-fluoro-5-(trifluoromethyl)phenyl]carbamate;dihydrochloride
CID 87660007
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[4-(trifluoromethyl)phenyl]carbamate;dihydrochloride
CID 69023609
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
CID 18002096
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[3-(diethylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10128431
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine (CID 59072120) is 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NC3CCN(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is KUSVLHCHOQJBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F6N8/c31-29(32,33)19-6-5-18(24(15-19)30(34,35)36)16-43-13-11-22(12-14-43)39-26-25-27(44(17-38-25)23-3-1-2-4-23)42-28(41-26)40-21-9-7-20(37)8-10-21/h5-6,15,17,20-23H,1-4,7-14,16,37H2,(H2,39,40,41,42).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 624.68 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 59072120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).