tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate

C32H40N8O2 — CID 172553766

IUPACtert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2ncc3nc(Nc4ccccc4)n(C4CCCCC4)c3n2)CC1
InChIInChI=1S/C32H40N8O2/c1-32(2,3)42-31(41)39-20-18-38(19-21-39)27-17-11-10-16-25(27)35-29-33-22-26-28(37-29)40(24-14-8-5-9-15-24)30(36-26)34-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,22,24H,5,8-9,14-15,18-21H2,1-3H3,(H,34,36)(H,33,35,37)
InChIKeyOJCNYWKBVPSDCJ-UHFFFAOYSA-N
MW568.73 g/mol
LogP6.88
Rot. Bonds6

About tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 172553766) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
PubChem CID172553766
Molecular FormulaC32H40N8O2
Molecular Weight568.73 g/mol
Exact Mass568.33
IUPAC Nametert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2ncc3nc(Nc4ccccc4)n(C4CCCCC4)c3n2)CC1
InChIInChI=1S/C32H40N8O2/c1-32(2,3)42-31(41)39-20-18-38(19-21-39)27-17-11-10-16-25(27)35-29-33-22-26-28(37-29)40(24-14-8-5-9-15-24)30(36-26)34-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,22,24H,5,8-9,14-15,18-21H2,1-3H3,(H,34,36)(H,33,35,37)
InChIKeyOJCNYWKBVPSDCJ-UHFFFAOYSA-N
XLogP6.88
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
tert-butyl 4-[6-[(6-carbamoyl-7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58015793
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300
tert-butyl 4-[4-[[4-(N-cyclohexylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70991580
1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356164
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527
tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 129011305
tert-butyl 4-[6-[(8-cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 58299615
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate (CID 172553766) is tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2ncc3nc(Nc4ccccc4)n(C4CCCCC4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is OJCNYWKBVPSDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2/c1-32(2,3)42-31(41)39-20-18-38(19-21-39)27-17-11-10-16-25(27)35-29-33-22-26-28(37-29)40(24-14-8-5-9-15-24)30(36-26)34-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,22,24H,5,8-9,14-15,18-21H2,1-3H3,(H,34,36)(H,33,35,37).
What are the key properties of tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 568.73 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172553766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).