[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

C36H51FN10O2 — CID 71159407

IUPAC[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(F)c1Nc1nc2cnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)nc2n1C1CCC(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C36H51FN10O2/c1-24-5-4-6-29(37)31(24)41-36-40-30-23-38-35(39-27-11-7-25(8-12-27)33(48)45-19-15-43(2)16-20-45)42-32(30)47(36)28-13-9-26(10-14-28)34(49)46-21-17-44(3)18-22-46/h4-6,23,25-28H,7-22H2,1-3H3,(H,40,41)(H,38,39,42)
InChIKeyFEKTXWMAFXGGIC-UHFFFAOYSA-N
MW674.87 g/mol
LogP4.27
Rot. Bonds7

About [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71159407) has the molecular formula C36H51FN10O2 and a molecular weight of 674.87 g/mol. Its IUPAC name is [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71159407
Molecular FormulaC36H51FN10O2
Molecular Weight674.87 g/mol
Exact Mass674.42
IUPAC Name[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(F)c1Nc1nc2cnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)nc2n1C1CCC(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C36H51FN10O2/c1-24-5-4-6-29(37)31(24)41-36-40-30-23-38-35(39-27-11-7-25(8-12-27)33(48)45-19-15-43(2)16-20-45)42-32(30)47(36)28-13-9-26(10-14-28)34(49)46-21-17-44(3)18-22-46/h4-6,23,25-28H,7-22H2,1-3H3,(H,40,41)(H,38,39,42)
InChIKeyFEKTXWMAFXGGIC-UHFFFAOYSA-N
XLogP4.27
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.87
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (CID 71159407) is [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc(F)c1Nc1nc2cnc(NC3CCC(C(=O)N4CCN(C)CC4)CC3)nc2n1C1CCC(C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FEKTXWMAFXGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FN10O2/c1-24-5-4-6-29(37)31(24)41-36-40-30-23-38-35(39-27-11-7-25(8-12-27)33(48)45-19-15-43(2)16-20-45)42-32(30)47(36)28-13-9-26(10-14-28)34(49)46-21-17-44(3)18-22-46/h4-6,23,25-28H,7-22H2,1-3H3,(H,40,41)(H,38,39,42).
What are the key properties of [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 674.87 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71159407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).