N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C111H114N24O17 — CID 157435782

About N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 157435782) has the molecular formula C111H114N24O17 and a molecular weight of 2056.28 g/mol. Its IUPAC name is N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 157435782
• Molecular Formula: C111H114N24O17
• Molecular Weight: 2056.28 g/mol
• Exact Mass: 2054.88
• IUPAC Name: N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cc[nH]c(=O)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(OC4CCOCC4)c23)c1
• InChI: InChI=1S/C30H30N6O4.C28H28N6O4.C28H30N6O4.C25H26N6O5/c1-31-28(37)20-9-10-24(25(16-20)38-2)34-30-35-27-26(29(36-30)40-21-11-14-39-15-12-21)22(17-33-27)18-5-7-19(8-6-18)23-4-3-13-32-23;1-15-12-18(26(35)29-3)5-6-21(15)32-28-33-25-24(27(34-28)38-19-8-10-36-11-9-19)20(14-30-25)17-4-7-22-23(13-17)37-16(2)31-22;1-16-13-19(26(36)30-3)7-8-22(16)32-28-33-24-23(27(34-28)38-20-9-11-37-12-10-20)21(15-31-24)17-5-4-6-18(14-17)25(35)29-2;1-26-23(33)15-3-4-18(19(11-15)34-2)29-25-30-22-21(24(31-25)36-16-6-9-35-10-7-16)17(13-28-22)14-5-8-27-20(32)12-14/h3-10,13,16-17,21,32H,11-12,14-15H2,1-2H3,(H,31,37)(H2,33,34,35,36);4-7,12-14,19H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34);4-8,13-15,20H,9-12H2,1-3H3,(H,29,35)(H,30,36)(H2,31,32,33,34);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,26,33)(H,27,32)(H2,28,29,30,31)
• InChIKey: BRBRYRWMBHQSTP-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 526.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.28
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 157435782) is N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cc[nH]c(=O)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(OC4CCOCC4)c23)c1.

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

The InChIKey is BRBRYRWMBHQSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4.C28H28N6O4.C28H30N6O4.C25H26N6O5/c1-31-28(37)20-9-10-24(25(16-20)38-2)34-30-35-27-26(29(36-30)40-21-11-14-39-15-12-21)22(17-33-27)18-5-7-19(8-6-18)23-4-3-13-32-23;1-15-12-18(26(35)29-3)5-6-21(15)32-28-33-25-24(27(34-28)38-19-8-10-36-11-9-19)20(14-30-25)17-4-7-22-23(13-17)37-16(2)31-22;1-16-13-19(26(36)30-3)7-8-22(16)32-28-33-24-23(27(34-28)38-20-9-11-37-12-10-20)21(15-31-24)17-5-4-6-18(14-17)25(35)29-2;1-26-23(33)15-3-4-18(19(11-15)34-2)29-25-30-22-21(24(31-25)36-16-6-9-35-10-7-16)17(13-28-22)14-5-8-27-20(32)12-14/h3-10,13,16-17,21,32H,11-12,14-15H2,1-2H3,(H,31,37)(H2,33,34,35,36);4-7,12-14,19H,8-11H2,1-3H3,(H,29,35)(H2,30,32,33,34);4-8,13-15,20H,9-12H2,1-3H3,(H,29,35)(H,30,36)(H2,31,32,33,34);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,26,33)(H,27,32)(H2,28,29,30,31).

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

N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2056.28 g/mol, XLogP of 17.27, 28 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-[3-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157435782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).