(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine

C96H113Cl2FN32O3 — CID 161165888

IUPAC(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine
SMILESCC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ccn(C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1cnc2c(NCc3ccccc3)nc(F)nc21.Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21
InChIInChI=1S/C20H28N6O.C19H26N6O.C18H23N5O.2C13H12ClN5.C13H12FN5/c1-5-16(12-27)25(4)20-23-18(21-11-15-9-7-6-8-10-15)17-19(24-20)26(13-22-17)14(2)3;1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-3-14(12-24)20-18-21-16(15-9-10-23(2)17(15)22-18)19-11-13-7-5-4-6-8-13;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-19-12-10(8-16-19)11(17-13(14)18-12)15-7-9-5-3-2-4-6-9;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,21,23,24);5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);4-10,14,24H,3,11-12H2,1-2H3,(H2,19,20,21,22);2-6,8H,7H2,1H3,(H,15,16,17,18);2*2-6,8H,7H2,1H3,(H,15,17,18)/t16-;15-;14-;;;/m111.../s1
InChIKeyUQNLFEMCCHYPTA-AFKJDENVSA-N
MW1853.08 g/mol
LogP16.56
Rot. Bonds32

About (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine

(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine (PubChem CID 161165888) has the molecular formula C96H113Cl2FN32O3 and a molecular weight of 1853.08 g/mol. Its IUPAC name is (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine.

Molecular Properties

Compound Name(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine
PubChem CID161165888
Molecular FormulaC96H113Cl2FN32O3
Molecular Weight1853.08 g/mol
Exact Mass1850.90
IUPAC Name(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine
SMILESCC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ccn(C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1cnc2c(NCc3ccccc3)nc(F)nc21.Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21
InChIInChI=1S/C20H28N6O.C19H26N6O.C18H23N5O.2C13H12ClN5.C13H12FN5/c1-5-16(12-27)25(4)20-23-18(21-11-15-9-7-6-8-10-15)17-19(24-20)26(13-22-17)14(2)3;1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-3-14(12-24)20-18-21-16(15-9-10-23(2)17(15)22-18)19-11-13-7-5-4-6-8-13;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-19-12-10(8-16-19)11(17-13(14)18-12)15-7-9-5-3-2-4-6-9;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,21,23,24);5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);4-10,14,24H,3,11-12H2,1-2H3,(H2,19,20,21,22);2-6,8H,7H2,1H3,(H,15,16,17,18);2*2-6,8H,7H2,1H3,(H,15,17,18)/t16-;15-;14-;;;/m111.../s1
InChIKeyUQNLFEMCCHYPTA-AFKJDENVSA-N
XLogP16.56
TPSA408.88 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.08
LogP ≤ 516.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Analyze (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-adamantyl)-2-fluoro-9-methylpurin-6-amine;(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;2-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine;2-fluoro-N-[(2-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-[(2-methylphenyl)methyl]purin-6-amine
CID 158505840
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol
CID 146289664
2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
CID 171713810
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164
6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 146289671
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
CID 10641864
2-chloro-9-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine;2-chloro-N-[(4-pyridin-2-ylphenyl)methyl]-7H-purin-6-amine;2,6-dichloro-7H-purine;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,3-diol
CID 157457176
(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
CID 166148629
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine?
The IUPAC name of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine (CID 161165888) is (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine.
What is the SMILES notation for (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine?
The canonical SMILES for (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine is CC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ccn(C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1cnc2c(NCc3ccccc3)nc(F)nc21.Cn1ncc2c(NCc3ccccc3)nc(Cl)nc21.
What is the InChIKey of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine?
The InChIKey is UQNLFEMCCHYPTA-AFKJDENVSA-N. The full InChI is InChI=1S/C20H28N6O.C19H26N6O.C18H23N5O.2C13H12ClN5.C13H12FN5/c1-5-16(12-27)25(4)20-23-18(21-11-15-9-7-6-8-10-15)17-19(24-20)26(13-22-17)14(2)3;1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-3-14(12-24)20-18-21-16(15-9-10-23(2)17(15)22-18)19-11-13-7-5-4-6-8-13;1-19-8-10-11(16-13(14)17-12(10)18-19)15-7-9-5-3-2-4-6-9;1-19-12-10(8-16-19)11(17-13(14)18-12)15-7-9-5-3-2-4-6-9;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,21,23,24);5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);4-10,14,24H,3,11-12H2,1-2H3,(H2,19,20,21,22);2-6,8H,7H2,1H3,(H,15,16,17,18);2*2-6,8H,7H2,1H3,(H,15,17,18)/t16-;15-;14-;;;/m111.../s1.
What are the key properties of (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine?
(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine has a molecular weight of 1853.08 g/mol, XLogP of 16.56, 32 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine is sourced from PubChem (CID 161165888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).