(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine

C101H99Cl2F3N36O2 — CID 159441291

IUPAC(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESCOc1cccc(CNc2nc(F)nc3c2ncn3C)c1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(F)nc21.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(NCc3ccccc3)nc(N)nc21.Cn1cnc2c(NCc3cccnc3)nc(F)nc21
InChIInChI=1S/C22H23N5O.C14H14FN5O.C14H13FN4.2C13H12ClN5.C13H14N6.C12H11FN6/c1-27-13-12-18-20(23-14-16-8-4-2-5-9-16)25-22(26-21(18)27)24-19(15-28)17-10-6-3-7-11-17;1-20-8-17-11-12(18-14(15)19-13(11)20)16-7-9-4-3-5-10(6-9)21-2;1-19-8-7-11-12(17-14(15)18-13(11)19)16-9-10-5-3-2-4-6-10;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9;1-19-8-10-11(16-13(14)17-12(10)18-19)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;1-19-7-16-9-10(17-12(13)18-11(9)19)15-6-8-3-2-4-14-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);3-6,8H,7H2,1-2H3,(H,16,18,19);2-8H,9H2,1H3,(H,16,17,18);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3,(H3,14,15,17,18);2-5,7H,6H2,1H3,(H,15,17,18)/t19-;;;;;;/m1....../s1
InChIKeyLSFBAXSRWWKAFU-JHBGECILSA-N
MW1977.05 g/mol
LogP16.89
Rot. Bonds26

About (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine

(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine (PubChem CID 159441291) has the molecular formula C101H99Cl2F3N36O2 and a molecular weight of 1977.05 g/mol. Its IUPAC name is (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
PubChem CID159441291
Molecular FormulaC101H99Cl2F3N36O2
Molecular Weight1977.05 g/mol
Exact Mass1974.81
IUPAC Name(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESCOc1cccc(CNc2nc(F)nc3c2ncn3C)c1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(F)nc21.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(NCc3ccccc3)nc(N)nc21.Cn1cnc2c(NCc3cccnc3)nc(F)nc21
InChIInChI=1S/C22H23N5O.C14H14FN5O.C14H13FN4.2C13H12ClN5.C13H14N6.C12H11FN6/c1-27-13-12-18-20(23-14-16-8-4-2-5-9-16)25-22(26-21(18)27)24-19(15-28)17-10-6-3-7-11-17;1-20-8-17-11-12(18-14(15)19-13(11)20)16-7-9-4-3-5-10(6-9)21-2;1-19-8-7-11-12(17-14(15)18-13(11)19)16-9-10-5-3-2-4-6-10;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9;1-19-8-10-11(16-13(14)17-12(10)18-19)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;1-19-7-16-9-10(17-12(13)18-11(9)19)15-6-8-3-2-4-14-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);3-6,8H,7H2,1-2H3,(H,16,18,19);2-8H,9H2,1H3,(H,16,17,18);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3,(H3,14,15,17,18);2-5,7H,6H2,1H3,(H,15,17,18)/t19-;;;;;;/m1....../s1
InChIKeyLSFBAXSRWWKAFU-JHBGECILSA-N
XLogP16.89
TPSA444.03 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001977.05
LogP ≤ 516.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Analyze (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The IUPAC name of (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine (CID 159441291) is (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine.
What is the SMILES notation for (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The canonical SMILES for (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine is COc1cccc(CNc2nc(F)nc3c2ncn3C)c1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(F)nc21.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(NCc3ccccc3)nc(N)nc21.Cn1cnc2c(NCc3cccnc3)nc(F)nc21.
What is the InChIKey of (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The InChIKey is LSFBAXSRWWKAFU-JHBGECILSA-N. The full InChI is InChI=1S/C22H23N5O.C14H14FN5O.C14H13FN4.2C13H12ClN5.C13H14N6.C12H11FN6/c1-27-13-12-18-20(23-14-16-8-4-2-5-9-16)25-22(26-21(18)27)24-19(15-28)17-10-6-3-7-11-17;1-20-8-17-11-12(18-14(15)19-13(11)20)16-7-9-4-3-5-10(6-9)21-2;1-19-8-7-11-12(17-14(15)18-13(11)19)16-9-10-5-3-2-4-6-10;1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9;1-19-8-10-11(16-13(14)17-12(10)18-19)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;1-19-7-16-9-10(17-12(13)18-11(9)19)15-6-8-3-2-4-14-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);3-6,8H,7H2,1-2H3,(H,16,18,19);2-8H,9H2,1H3,(H,16,17,18);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3,(H3,14,15,17,18);2-5,7H,6H2,1H3,(H,15,17,18)/t19-;;;;;;/m1....../s1.
What are the key properties of (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine?
(2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine has a molecular weight of 1977.05 g/mol, XLogP of 16.89, 26 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-phenylethanol;N-benzyl-2-chloro-9-methylpurin-6-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;6-N-benzyl-9-methylpurine-2,6-diamine;2-fluoro-N-[(3-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine is sourced from PubChem (CID 159441291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).