ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

C27H37ClN6O5 — CID 59442418

About ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate

ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (PubChem CID 59442418) has the molecular formula C27H37ClN6O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• PubChem CID: 59442418
• Molecular Formula: C27H37ClN6O5
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.25
• IUPAC Name: ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Nc2ncnc3[nH]cc(CN(C)CCCN(C)C(=O)OC(C)(C)C)c23)ccc1Cl
• InChI: InChI=1S/C27H37ClN6O5/c1-7-37-22(35)16-38-21-13-19(9-10-20(21)28)32-25-23-18(14-29-24(23)30-17-31-25)15-33(5)11-8-12-34(6)26(36)39-27(2,3)4/h9-10,13-14,17H,7-8,11-12,15-16H2,1-6H3,(H2,29,30,31,32)
• InChIKey: KPJQVHZXRXYVMM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 121.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (CID 59442418) is ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is CCOC(=O)COc1cc(Nc2ncnc3[nH]cc(CN(C)CCCN(C)C(=O)OC(C)(C)C)c23)ccc1Cl.

What is the InChIKey of ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

The InChIKey is KPJQVHZXRXYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O5/c1-7-37-22(35)16-38-21-13-19(9-10-20(21)28)32-25-23-18(14-29-24(23)30-17-31-25)15-33(5)11-8-12-34(6)26(36)39-27(2,3)4/h9-10,13-14,17H,7-8,11-12,15-16H2,1-6H3,(H2,29,30,31,32).

What are the key properties of ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?

ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate has a molecular weight of 561.08 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 59442418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).