8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine

C103H127F3N34O — CID 161474989

IUPAC8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine
SMILESC=CC(=O)Nc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C(C)C)c1.CC(C)n1c(NC2CCCCC2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccc(C(F)(F)F)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C28H33N9O.C26H29F3N8.C25H36N8.C24H29N9/c1-5-25(38)30-21-7-6-8-22(17-21)32-28-33-24-18-29-27(34-26(24)37(28)19(2)3)31-20-9-11-23(12-10-20)36-15-13-35(4)14-16-36;1-17(2)37-23-22(33-25(37)32-20-6-4-18(5-7-20)26(27,28)29)16-30-24(34-23)31-19-8-10-21(11-9-19)36-14-12-35(3)13-15-36;1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32;1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h5-12,17-19H,1,13-16H2,2-4H3,(H,30,38)(H,32,33)(H,29,31,34);4-11,16-17H,12-15H2,1-3H3,(H,32,33)(H,30,31,34);9-12,17-19H,4-8,13-16H2,1-3H3,(H,28,29)(H,26,27,30);4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyWDPCYNGJYAXSSW-UHFFFAOYSA-N
MW1914.38 g/mol
LogP19.12
Rot. Bonds26

About 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine

8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine (PubChem CID 161474989) has the molecular formula C103H127F3N34O and a molecular weight of 1914.38 g/mol. Its IUPAC name is 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine.

Molecular Properties

Compound Name8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine
PubChem CID161474989
Molecular FormulaC103H127F3N34O
Molecular Weight1914.38 g/mol
Exact Mass1913.09
IUPAC Name8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine
SMILESC=CC(=O)Nc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C(C)C)c1.CC(C)n1c(NC2CCCCC2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccc(C(F)(F)F)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C28H33N9O.C26H29F3N8.C25H36N8.C24H29N9/c1-5-25(38)30-21-7-6-8-22(17-21)32-28-33-24-18-29-27(34-26(24)37(28)19(2)3)31-20-9-11-23(12-10-20)36-15-13-35(4)14-16-36;1-17(2)37-23-22(33-25(37)32-20-6-4-18(5-7-20)26(27,28)29)16-30-24(34-23)31-19-8-10-21(11-9-19)36-14-12-35(3)13-15-36;1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32;1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h5-12,17-19H,1,13-16H2,2-4H3,(H,30,38)(H,32,33)(H,29,31,34);4-11,16-17H,12-15H2,1-3H3,(H,32,33)(H,30,31,34);9-12,17-19H,4-8,13-16H2,1-3H3,(H,28,29)(H,26,27,30);4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyWDPCYNGJYAXSSW-UHFFFAOYSA-N
XLogP19.12
TPSA338.55 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.38
LogP ≤ 519.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine with MolForge

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Related Compounds

US11420970, Example 76
CID 156073243
1-(5-(4-amino-7-(piperidin-4-yl)-7H-pyrrolo[2,3-d]pyr-imidin-5-yl)imidazo[1,2-a]-pyridin-8-yl)-3-(4-((4-methyl-piperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 171090761
1-(5-(4-amino-7-(1-methyl-piperidin-4-yl)-7H-pyrrolo-[2,3-d]pyrimidin-5-yl)imidazo-[1,2-a]pyridin-8-yl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 171090907
N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117079564
N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117079875
N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117079916
N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117081448
1-[3-[[2-(4-Pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082265
N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117083287
1-[2-[6-(Pyridin-3-ylmethylamino)-2-[4-(trifluoromethyl)anilino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117090466
N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117094006
(E)-N-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-N-[[4-[(2-methylpyridin-4-yl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 86274456

Frequently Asked Questions

What is the IUPAC name of 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine?
The IUPAC name of 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine (CID 161474989) is 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine.
What is the SMILES notation for 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine?
The canonical SMILES for 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine is C=CC(=O)Nc1cccc(Nc2nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2C(C)C)c1.CC(C)n1c(NC2CCCCC2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2ccc(C(F)(F)F)cc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine?
The InChIKey is WDPCYNGJYAXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O.C26H29F3N8.C25H36N8.C24H29N9/c1-5-25(38)30-21-7-6-8-22(17-21)32-28-33-24-18-29-27(34-26(24)37(28)19(2)3)31-20-9-11-23(12-10-20)36-15-13-35(4)14-16-36;1-17(2)37-23-22(33-25(37)32-20-6-4-18(5-7-20)26(27,28)29)16-30-24(34-23)31-19-8-10-21(11-9-19)36-14-12-35(3)13-15-36;1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32;1-17(2)33-22-21(29-24(33)28-19-5-4-10-25-15-19)16-26-23(30-22)27-18-6-8-20(9-7-18)32-13-11-31(3)12-14-32/h5-12,17-19H,1,13-16H2,2-4H3,(H,30,38)(H,32,33)(H,29,31,34);4-11,16-17H,12-15H2,1-3H3,(H,32,33)(H,30,31,34);9-12,17-19H,4-8,13-16H2,1-3H3,(H,28,29)(H,26,27,30);4-10,15-17H,11-14H2,1-3H3,(H,28,29)(H,26,27,30).
What are the key properties of 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine?
8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine has a molecular weight of 1914.38 g/mol, XLogP of 19.12, 26 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-cyclohexyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-8-yl]amino]phenyl]prop-2-enamide;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-yl-8-N-[4-(trifluoromethyl)phenyl]purine-2,8-diamine is sourced from PubChem (CID 161474989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).