N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C110H118N22O17S2 — CID 161191649

About N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 161191649) has the molecular formula C110H118N22O17S2 and a molecular weight of 2084.42 g/mol. Its IUPAC name is N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 161191649
• Molecular Formula: C110H118N22O17S2
• Molecular Weight: 2084.42 g/mol
• Exact Mass: 2082.85
• IUPAC Name: N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(C)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3cccc(S(C)(=O)=O)c3)c[nH]c2n1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3cccnc3)c[nH]c2n1
• InChI: InChI=1S/C29H30N6O4.C28H31N5O5S.C27H29N5O5S.C26H28N6O3/c1-4-17-13-19(27(36)30-3)6-7-22(17)33-29-34-26-25(28(35-29)39-20-9-11-37-12-10-20)21(15-31-26)18-5-8-23-24(14-18)38-16(2)32-23;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;1-16-13-18(25(33)28-2)7-8-22(16)30-27-31-24-23(26(32-27)37-19-9-11-36-12-10-19)21(15-29-24)17-5-4-6-20(14-17)38(3,34)35;1-16-13-17(25(33)32(2)3)6-7-21(16)29-26-30-23-22(20(15-28-23)18-5-4-10-27-14-18)24(31-26)35-19-8-11-34-12-9-19/h5-8,13-15,20H,4,9-12H2,1-3H3,(H,30,36)(H2,31,33,34,35);5-9,14-16,20H,10-13H2,1-4H3,(H2,29,30,31,32);4-8,13-15,19H,9-12H2,1-3H3,(H,28,33)(H2,29,30,31,32);4-7,10,13-15,19H,8-9,11-12H2,1-3H3,(H2,28,29,30,31)
• InChIKey: UTUKTYHSTPAQIF-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 494.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2084.42
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 161191649) is N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(C)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3cccc(S(C)(=O)=O)c3)c[nH]c2n1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3cccnc3)c[nH]c2n1.

What is the InChIKey of N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is UTUKTYHSTPAQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C28H31N5O5S.C27H29N5O5S.C26H28N6O3/c1-4-17-13-19(27(36)30-3)6-7-22(17)33-29-34-26-25(28(35-29)39-20-9-11-37-12-10-20)21(15-31-26)18-5-8-23-24(14-18)38-16(2)32-23;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;1-16-13-18(25(33)28-2)7-8-22(16)30-27-31-24-23(26(32-27)37-19-9-11-36-12-10-19)21(15-29-24)17-5-4-6-20(14-17)38(3,34)35;1-16-13-17(25(33)32(2)3)6-7-21(16)29-26-30-23-22(20(15-28-23)18-5-4-10-27-14-18)24(31-26)35-19-8-11-34-12-9-19/h5-8,13-15,20H,4,9-12H2,1-3H3,(H,30,36)(H2,31,33,34,35);5-9,14-16,20H,10-13H2,1-4H3,(H2,29,30,31,32);4-8,13-15,19H,9-12H2,1-3H3,(H,28,33)(H2,29,30,31,32);4-7,10,13-15,19H,8-9,11-12H2,1-3H3,(H2,28,29,30,31).

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

N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2084.42 g/mol, XLogP of 17.97, 27 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-4-[[5-(3-methylsulfonylphenyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-ethyl-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-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,N,3-trimethyl-4-[[4-(oxan-4-yloxy)-5-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 161191649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).