3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate

C115H116N22O18S — CID 157464530

IUPAC3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate
SMILESCCCCS(=O)(=O)c1ccccc1-n1ccc2cnc(Nc3cc(O)ccc3C)nc21.COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21.COc1cc(Nc2ncc3ccn(-c4ccc(C)c(C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c4)c3n2)cc(OC)c1OC.Cc1ccc(O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIInChI=1S/C28H31N5O6.C23H22N4O5.C23H24N4O3S.C23H24N4O3.C18H15N5O/c1-28(2,3)23(26(35)36)31-25(34)16-8-7-9-19(12-16)33-11-10-17-15-29-27(32-24(17)33)30-18-13-20(37-4)22(39-6)21(14-18)38-5;1-29-18-11-15(12-19(30-2)20(18)31-3)25-23-24-13-14-9-10-27(21(14)26-23)17-8-6-5-7-16(17)22(28)32-4;1-3-4-13-31(29,30)21-8-6-5-7-20(21)27-12-11-17-15-24-23(26-22(17)27)25-19-14-18(28)10-9-16(19)2;1-14-6-7-18(10-15(14)2)27-9-8-16-13-24-23(26-22(16)27)25-17-11-19(28-3)21(30-5)20(12-17)29-4;1-12-5-6-14(24)10-15(12)21-18-20-11-13-7-9-23(17(13)22-18)16-4-2-3-8-19-16/h7-15,23H,1-6H3,(H,31,34)(H,35,36)(H,29,30,32);5-13H,1-4H3,(H,24,25,26);5-12,14-15,28H,3-4,13H2,1-2H3,(H,24,25,26);6-13H,1-5H3,(H,24,25,26);2-11,24H,1H3,(H,20,21,22)/t23-;;;;/m0..../s1
InChIKeyBUHVAVCKWAGTLW-DOXBVADSSA-N
MW2126.40 g/mol
LogP21.53
Rot. Bonds32

About 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate

3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate (PubChem CID 157464530) has the molecular formula C115H116N22O18S and a molecular weight of 2126.40 g/mol. Its IUPAC name is 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Name3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate
PubChem CID157464530
Molecular FormulaC115H116N22O18S
Molecular Weight2126.40 g/mol
Exact Mass2124.86
IUPAC Name3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate
SMILESCCCCS(=O)(=O)c1ccccc1-n1ccc2cnc(Nc3cc(O)ccc3C)nc21.COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21.COc1cc(Nc2ncc3ccn(-c4ccc(C)c(C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c4)c3n2)cc(OC)c1OC.Cc1ccc(O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1
InChIInChI=1S/C28H31N5O6.C23H22N4O5.C23H24N4O3S.C23H24N4O3.C18H15N5O/c1-28(2,3)23(26(35)36)31-25(34)16-8-7-9-19(12-16)33-11-10-17-15-29-27(32-24(17)33)30-18-13-20(37-4)22(39-6)21(14-18)38-5;1-29-18-11-15(12-19(30-2)20(18)31-3)25-23-24-13-14-9-10-27(21(14)26-23)17-8-6-5-7-16(17)22(28)32-4;1-3-4-13-31(29,30)21-8-6-5-7-20(21)27-12-11-17-15-24-23(26-22(17)27)25-19-14-18(28)10-9-16(19)2;1-14-6-7-18(10-15(14)2)27-9-8-16-13-24-23(26-22(16)27)25-17-11-19(28-3)21(30-5)20(12-17)29-4;1-12-5-6-14(24)10-15(12)21-18-20-11-13-7-9-23(17(13)22-18)16-4-2-3-8-19-16/h7-15,23H,1-6H3,(H,31,34)(H,35,36)(H,29,30,32);5-13H,1-4H3,(H,24,25,26);5-12,14-15,28H,3-4,13H2,1-2H3,(H,24,25,26);6-13H,1-5H3,(H,24,25,26);2-11,24H,1H3,(H,20,21,22)/t23-;;;;/m0..../s1
InChIKeyBUHVAVCKWAGTLW-DOXBVADSSA-N
XLogP21.53
TPSA476.96 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002126.40
LogP ≤ 521.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Analyze 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The IUPAC name of 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate (CID 157464530) is 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate.
What is the SMILES notation for 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The canonical SMILES for 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate is CCCCS(=O)(=O)c1ccccc1-n1ccc2cnc(Nc3cc(O)ccc3C)nc21.COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21.COc1cc(Nc2ncc3ccn(-c4ccc(C)c(C)c4)c3n2)cc(OC)c1OC.COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c4)c3n2)cc(OC)c1OC.Cc1ccc(O)cc1Nc1ncc2ccn(-c3ccccn3)c2n1.
What is the InChIKey of 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The InChIKey is BUHVAVCKWAGTLW-DOXBVADSSA-N. The full InChI is InChI=1S/C28H31N5O6.C23H22N4O5.C23H24N4O3S.C23H24N4O3.C18H15N5O/c1-28(2,3)23(26(35)36)31-25(34)16-8-7-9-19(12-16)33-11-10-17-15-29-27(32-24(17)33)30-18-13-20(37-4)22(39-6)21(14-18)38-5;1-29-18-11-15(12-19(30-2)20(18)31-3)25-23-24-13-14-9-10-27(21(14)26-23)17-8-6-5-7-16(17)22(28)32-4;1-3-4-13-31(29,30)21-8-6-5-7-20(21)27-12-11-17-15-24-23(26-22(17)27)25-19-14-18(28)10-9-16(19)2;1-14-6-7-18(10-15(14)2)27-9-8-16-13-24-23(26-22(16)27)25-17-11-19(28-3)21(30-5)20(12-17)29-4;1-12-5-6-14(24)10-15(12)21-18-20-11-13-7-9-23(17(13)22-18)16-4-2-3-8-19-16/h7-15,23H,1-6H3,(H,31,34)(H,35,36)(H,29,30,32);5-13H,1-4H3,(H,24,25,26);5-12,14-15,28H,3-4,13H2,1-2H3,(H,24,25,26);6-13H,1-5H3,(H,24,25,26);2-11,24H,1H3,(H,20,21,22)/t23-;;;;/m0..../s1.
What are the key properties of 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate has a molecular weight of 2126.40 g/mol, XLogP of 21.53, 32 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2-butylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylphenol;7-(3,4-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;(2R)-3,3-dimethyl-2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]butanoic acid;4-methyl-3-[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenol;methyl 2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 157464530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).