N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C113H116N26O16 — CID 158171236

About N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 158171236) has the molecular formula C113H116N26O16 and a molecular weight of 2094.34 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158171236
• Molecular Formula: C113H116N26O16
• Molecular Weight: 2094.34 g/mol
• Exact Mass: 2092.91
• IUPAC Name: N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NCCN)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(O[C@@H]5CCOC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(O[C@H]5CCOC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5O)nc(OC5CCNCC5)c34)cc2o1
• InChI: InChI=1S/C29H31N7O4.C28H29N7O4.2C28H28N6O4/c1-16-33-22-9-7-17(13-24(22)39-16)20-15-32-26-25(20)28(40-19-5-3-4-6-19)36-29(35-26)34-21-10-8-18(14-23(21)38-2)27(37)31-12-11-30;1-15-31-21-7-4-16(13-23(21)38-15)19-14-30-25-24(19)26(39-18-8-10-29-11-9-18)34-28(33-25)32-20-6-5-17(12-22(20)36)27(37)35(2)3;2*1-15-11-18(27(35)34(3)4)6-7-21(15)31-28-32-25-24(26(33-28)38-19-9-10-36-14-19)20(13-29-25)17-5-8-22-23(12-17)37-16(2)30-22/h7-10,13-15,19H,3-6,11-12,30H2,1-2H3,(H,31,37)(H2,32,34,35,36);4-7,12-14,18,29,36H,8-11H2,1-3H3,(H2,30,32,33,34);2*5-8,11-13,19H,9-10,14H2,1-4H3,(H2,29,31,32,33)/t;;2*19-/m..10/s1
• InChIKey: FXMALJOYYUAEFE-JKICFVPCSA-N
• XLogP: 19.19
• TPSA: 531.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.34
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 158171236) is N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NCCN)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(O[C@@H]5CCOC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5C)nc(O[C@H]5CCOC5)c34)cc2o1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N(C)C)cc5O)nc(OC5CCNCC5)c34)cc2o1.

What is the InChIKey of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is FXMALJOYYUAEFE-JKICFVPCSA-N. The full InChI is InChI=1S/C29H31N7O4.C28H29N7O4.2C28H28N6O4/c1-16-33-22-9-7-17(13-24(22)39-16)20-15-32-26-25(20)28(40-19-5-3-4-6-19)36-29(35-26)34-21-10-8-18(14-23(21)38-2)27(37)31-12-11-30;1-15-31-21-7-4-16(13-23(21)38-15)19-14-30-25-24(19)26(39-18-8-10-29-11-9-18)34-28(33-25)32-20-6-5-17(12-22(20)36)27(37)35(2)3;2*1-15-11-18(27(35)34(3)4)6-7-21(15)31-28-32-25-24(26(33-28)38-19-9-10-36-14-19)20(13-29-25)17-5-8-22-23(12-17)37-16(2)30-22/h7-10,13-15,19H,3-6,11-12,30H2,1-2H3,(H,31,37)(H2,32,34,35,36);4-7,12-14,18,29,36H,8-11H2,1-3H3,(H2,30,32,33,34);2*5-8,11-13,19H,9-10,14H2,1-4H3,(H2,29,31,32,33)/t;;2*19-/m..10/s1.

What are the key properties of N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2094.34 g/mol, XLogP of 19.19, 27 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxybenzamide;3-hydroxy-N,N-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-piperidin-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-[(3R)-oxolan-3-yl]oxy-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)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158171236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).