6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C88H127N25O3 — CID 158326931

IUPAC6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCCCN(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.CCN(CC)CCNc1nc(N(CC)Cc2ccccc2)c2ncn(C3CCCC3)c2n1.CC[C@@H](CO)Nc1nc(N(C)c2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(N(Cc2ccccc2)C(C)C)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H37N7.2C22H32N6O.C19H26N6O/c1-4-30(5-2)17-16-26-25-28-23(31(6-3)18-20-12-8-7-9-13-20)22-24(29-25)32(19-27-22)21-14-10-11-15-21;1-6-18(13-29)24-22-25-20(19-21(26-22)28(14-23-19)16(4)5)27(15(2)3)12-17-10-8-7-9-11-17;1-5-12-27(13-17-10-8-7-9-11-17)20-19-21(28(15-23-19)16(3)4)26-22(25-20)24-18(6-2)14-29;1-5-14(11-26)21-19-22-17(24(4)15-9-7-6-8-10-15)16-18(23-19)25(12-20-16)13(2)3/h7-9,12-13,19,21H,4-6,10-11,14-18H2,1-3H3,(H,26,28,29);7-11,14-16,18,29H,6,12-13H2,1-5H3,(H,24,25,26);7-11,15-16,18,29H,5-6,12-14H2,1-4H3,(H,24,25,26);6-10,12-14,26H,5,11H2,1-4H3,(H,21,22,23)/t;2*18-;14-/m.110/s1
InChIKeyGPNIDXCKNCIGCB-ZQTVNSDHSA-N
MW1583.16 g/mol
LogP16.09
Rot. Bonds37

About 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 158326931) has the molecular formula C88H127N25O3 and a molecular weight of 1583.16 g/mol. Its IUPAC name is 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID158326931
Molecular FormulaC88H127N25O3
Molecular Weight1583.16 g/mol
Exact Mass1582.06
IUPAC Name6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCCCN(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.CCN(CC)CCNc1nc(N(CC)Cc2ccccc2)c2ncn(C3CCCC3)c2n1.CC[C@@H](CO)Nc1nc(N(C)c2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(N(Cc2ccccc2)C(C)C)c2ncn(C(C)C)c2n1
InChIInChI=1S/C25H37N7.2C22H32N6O.C19H26N6O/c1-4-30(5-2)17-16-26-25-28-23(31(6-3)18-20-12-8-7-9-13-20)22-24(29-25)32(19-27-22)21-14-10-11-15-21;1-6-18(13-29)24-22-25-20(19-21(26-22)28(14-23-19)16(4)5)27(15(2)3)12-17-10-8-7-9-11-17;1-5-12-27(13-17-10-8-7-9-11-17)20-19-21(28(15-23-19)16(3)4)26-22(25-20)24-18(6-2)14-29;1-5-14(11-26)21-19-22-17(24(4)15-9-7-6-8-10-15)16-18(23-19)25(12-20-16)13(2)3/h7-9,12-13,19,21H,4-6,10-11,14-18H2,1-3H3,(H,26,28,29);7-11,14-16,18,29H,6,12-13H2,1-5H3,(H,24,25,26);7-11,15-16,18,29H,5-6,12-14H2,1-4H3,(H,24,25,26);6-10,12-14,26H,5,11H2,1-4H3,(H,21,22,23)/t;2*18-;14-/m.110/s1
InChIKeyGPNIDXCKNCIGCB-ZQTVNSDHSA-N
XLogP16.09
TPSA299.41 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001583.16
LogP ≤ 516.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

Cdk4/6-IN-16
CID 58299817
(2S)-2-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
CID 58300031
9-cyclopentyl-2-morpholin-4-yl-N-[4-(morpholin-4-ylmethyl)phenyl]purin-6-amine
CID 142432628
9-cyclopentyl-2-(4-methylpiperazin-1-yl)-N-[4-(morpholin-4-ylmethyl)phenyl]purin-6-amine
CID 142432639
3-[[9-Cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propan-1-ol
CID 145963808
2-[[9-Cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]ethanol
CID 145964765
4-[[9-Cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol
CID 145972964
3-[2-[(4-Aminocyclohexyl)amino]-6-[3-(morpholin-4-ylmethyl)anilino]purin-9-yl]cyclopentan-1-ol
CID 155515952
3-[2-(4-Aminobutylamino)-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
CID 155517531
3-[6-[4-(4-Benzylpiperazin-1-yl)anilino]-2-(4-hydroxybutylamino)purin-9-yl]cyclopentan-1-ol
CID 155525848
4-[[9-Cyclopentyl-6-[3-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]butan-1-ol
CID 155527869
3-[2-[(4-Aminocyclohexyl)amino]-6-[4-(4-benzylpiperazin-1-yl)anilino]purin-9-yl]propan-1-ol
CID 155532001

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 158326931) is 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CCCN(Cc1ccccc1)c1nc(N[C@H](CC)CO)nc2c1ncn2C(C)C.CCN(CC)CCNc1nc(N(CC)Cc2ccccc2)c2ncn(C3CCCC3)c2n1.CC[C@@H](CO)Nc1nc(N(C)c2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(N(Cc2ccccc2)C(C)C)c2ncn(C(C)C)c2n1.
What is the InChIKey of 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is GPNIDXCKNCIGCB-ZQTVNSDHSA-N. The full InChI is InChI=1S/C25H37N7.2C22H32N6O.C19H26N6O/c1-4-30(5-2)17-16-26-25-28-23(31(6-3)18-20-12-8-7-9-13-20)22-24(29-25)32(19-27-22)21-14-10-11-15-21;1-6-18(13-29)24-22-25-20(19-21(26-22)28(14-23-19)16(4)5)27(15(2)3)12-17-10-8-7-9-11-17;1-5-12-27(13-17-10-8-7-9-11-17)20-19-21(28(15-23-19)16(3)4)26-22(25-20)24-18(6-2)14-29;1-5-14(11-26)21-19-22-17(24(4)15-9-7-6-8-10-15)16-18(23-19)25(12-20-16)13(2)3/h7-9,12-13,19,21H,4-6,10-11,14-18H2,1-3H3,(H,26,28,29);7-11,14-16,18,29H,6,12-13H2,1-5H3,(H,24,25,26);7-11,15-16,18,29H,5-6,12-14H2,1-4H3,(H,24,25,26);6-10,12-14,26H,5,11H2,1-4H3,(H,21,22,23)/t;2*18-;14-/m.110/s1.
What are the key properties of 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 1583.16 g/mol, XLogP of 16.09, 37 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-9-cyclopentyl-2-N-[2-(diethylamino)ethyl]-6-N-ethylpurine-2,6-diamine;(2R)-2-[[6-[benzyl(propan-2-yl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-[benzyl(propyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2S)-2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 158326931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).