5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C49H53N9O8 — CID 123253611

About 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 123253611) has the molecular formula C49H53N9O8 and a molecular weight of 896.02 g/mol. Its IUPAC name is 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 123253611
• Molecular Formula: C49H53N9O8
• Molecular Weight: 896.02 g/mol
• Exact Mass: 895.40
• IUPAC Name: 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCOCCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4ccc(C)cn4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C28H32N4O5.C21H21N5O3/c1-5-37-14-7-6-11-23(33)19-9-8-10-22(15-19)32-13-12-20-18-29-28(31-27(20)32)30-21-16-24(34-2)26(36-4)25(17-21)35-3;1-13-5-6-18(22-11-13)26-8-7-14-12-23-21(25-20(14)26)24-15-9-16(27-2)19(29-4)17(10-15)28-3/h8-10,12-13,15-18H,5-7,11,14H2,1-4H3,(H,29,30,31);5-12H,1-4H3,(H,23,24,25)
• InChIKey: ZHKBUSGYGQYNMF-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 180.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.02
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 123253611) is 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is CCOCCCCC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.COc1cc(Nc2ncc3ccn(-c4ccc(C)cn4)c3n2)cc(OC)c1OC.

What is the InChIKey of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is ZHKBUSGYGQYNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5.C21H21N5O3/c1-5-37-14-7-6-11-23(33)19-9-8-10-22(15-19)32-13-12-20-18-29-28(31-27(20)32)30-21-16-24(34-2)26(36-4)25(17-21)35-3;1-13-5-6-18(22-11-13)26-8-7-14-12-23-21(25-20(14)26)24-15-9-16(27-2)19(29-4)17(10-15)28-3/h8-10,12-13,15-18H,5-7,11,14H2,1-4H3,(H,29,30,31);5-12H,1-4H3,(H,23,24,25).

What are the key properties of 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 896.02 g/mol, XLogP of 9.47, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 123253611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).