N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C111H120N22O17S2 — CID 158544169

About N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 158544169) has the molecular formula C111H120N22O17S2 and a molecular weight of 2098.45 g/mol. Its IUPAC name is N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158544169
• Molecular Formula: C111H120N22O17S2
• Molecular Weight: 2098.45 g/mol
• Exact Mass: 2096.86
• IUPAC Name: N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: C=C(c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cccnc4)c[nH]c3n2)c(C)c1)N(C)C.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3cccc(S(C)(=O)=O)c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(O[C@H]5CCCOC5)c34)cc2o1
• InChI: InChI=1S/C29H30N6O4.C28H31N5O5S.C27H30N6O2.C27H29N5O6S/c1-16-12-19(28(36)35(3)4)8-9-22(16)32-29-33-26-25(27(34-29)39-20-6-5-11-37-15-20)21(14-30-26)18-7-10-23-24(13-18)38-17(2)31-23;1-17-14-19(27(34)33(2)3)8-9-23(17)30-28-31-25-24(26(32-28)38-20-10-12-37-13-11-20)22(16-29-25)18-6-5-7-21(15-18)39(4,35)36;1-17-14-19(18(2)33(3)4)7-8-23(17)30-27-31-25-24(22(16-29-25)20-6-5-11-28-15-20)26(32-27)35-21-9-12-34-13-10-21;1-28-25(33)17-7-8-21(22(14-17)36-2)30-27-31-24-23(26(32-27)38-18-9-11-37-12-10-18)20(15-29-24)16-5-4-6-19(13-16)39(3,34)35/h7-10,12-14,20H,5-6,11,15H2,1-4H3,(H2,30,32,33,34);5-9,14-16,20H,10-13H2,1-4H3,(H2,29,30,31,32);5-8,11,14-16,21H,2,9-10,12-13H2,1,3-4H3,(H2,29,30,31,32);4-8,13-15,18H,9-12H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t20-;;;/m0.../s1
• InChIKey: HOWXBFNOUHWJLF-MLQCRBJCSA-N
• XLogP: 18.59
• TPSA: 477.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.45
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 158544169) is N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is C=C(c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cccnc4)c[nH]c3n2)c(C)c1)N(C)C.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3cccc(S(C)(=O)=O)c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(O[C@H]5CCCOC5)c34)cc2o1.

What is the InChIKey of N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is HOWXBFNOUHWJLF-MLQCRBJCSA-N. The full InChI is InChI=1S/C29H30N6O4.C28H31N5O5S.C27H30N6O2.C27H29N5O6S/c1-16-12-19(28(36)35(3)4)8-9-22(16)32-29-33-26-25(27(34-29)39-20-6-5-11-37-15-20)21(14-30-26)18-7-10-23-24(13-18)38-17(2)31-23;1-17-14-19(27(34)33(2)3)8-9-23(17)30-28-31-25-24(26(32-28)38-20-10-12-37-13-11-20)22(16-29-25)18-6-5-7-21(15-18)39(4,35)36;1-17-14-19(18(2)33(3)4)7-8-23(17)30-27-31-25-24(22(16-29-25)20-6-5-11-28-15-20)26(32-27)35-21-9-12-34-13-10-21;1-28-25(33)17-7-8-21(22(14-17)36-2)30-27-31-24-23(26(32-27)38-18-9-11-37-12-10-18)20(15-29-24)16-5-4-6-19(13-16)39(3,34)35/h7-10,12-14,20H,5-6,11,15H2,1-4H3,(H2,30,32,33,34);5-9,14-16,20H,10-13H2,1-4H3,(H2,29,30,31,32);5-8,11,14-16,21H,2,9-10,12-13H2,1,3-4H3,(H2,29,30,31,32);4-8,13-15,18H,9-12H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t20-;;;/m0.../s1.

What are the key properties of N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2098.45 g/mol, XLogP of 18.59, 28 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(dimethylamino)ethenyl]-2-methylphenyl]-4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-N-methyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,N,3-trimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158544169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).