(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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine

C102H99Cl2F3N36OS — CID 161119871

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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine
SMILESCN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C22H23N5O.C17H19FN6.2C13H12ClN5.C13H11FN4S.C12H10FN5.C12H12N6/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;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;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;1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;2*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3;1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/t19-;;;;;;/m1....../s1
InChIKeyUKUPWMDKKMWJKP-JHBGECILSA-N
MW2005.13 g/mol
LogP17.88
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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine

(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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine (PubChem CID 161119871) has the molecular formula C102H99Cl2F3N36OS and a molecular weight of 2005.13 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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine.

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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine
PubChem CID161119871
Molecular FormulaC102H99Cl2F3N36OS
Molecular Weight2005.13 g/mol
Exact Mass2002.79
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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine
SMILESCN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C22H23N5O.C17H19FN6.2C13H12ClN5.C13H11FN4S.C12H10FN5.C12H12N6/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;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;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;1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;2*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3;1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/t19-;;;;;;/m1....../s1
InChIKeyUKUPWMDKKMWJKP-JHBGECILSA-N
XLogP17.88
TPSA447.73 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms145
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002005.13
LogP ≤ 517.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine 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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine?
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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine (CID 161119871) 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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine.
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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine?
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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine is CN1CCC(n2cnc3c(NCc4ccccc4)nc(F)nc32)C1.Cn1cc2c(NCc3ccccc3)nc(Cl)nc2n1.Cn1ccc2c(NCc3ccccc3)nc(N[C@H](CO)c3ccccc3)nc21.Cn1cnc2c(NCc3ccccc3)nc(Cl)nc21.Cn1cnc2c(SCc3ccccc3)nc(F)nc21.Fc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1.
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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine?
The InChIKey is UKUPWMDKKMWJKP-JHBGECILSA-N. The full InChI is InChI=1S/C22H23N5O.C17H19FN6.2C13H12ClN5.C13H11FN4S.C12H10FN5.C12H12N6/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;1-23-8-7-13(10-23)24-11-20-14-15(21-17(18)22-16(14)24)19-9-12-5-3-2-4-6-12;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;1-18-8-15-10-11(18)16-13(14)17-12(10)19-7-9-5-3-2-4-6-9;2*13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h2-13,19,28H,14-15H2,1H3,(H2,23,24,25,26);2-6,11,13H,7-10H2,1H3,(H,19,21,22);2-6,8H,7H2,1H3,(H,15,17,18);2-6,8H,7H2,1H3,(H,15,16,17,18);2-6,8H,7H2,1H3;1-5,7H,6H2,(H2,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18)/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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine?
(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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine has a molecular weight of 2005.13 g/mol, XLogP of 17.88, 26 rotatable bonds, 11 hydrogen bond donors, and 36 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-9-(1-methylpyrrolidin-3-yl)purin-6-amine;N-benzyl-2-fluoro-7H-purin-6-amine;6-N-benzyl-7H-purine-2,6-diamine;6-benzylsulfanyl-2-fluoro-9-methylpurine is sourced from PubChem (CID 161119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).