ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate

C20H26F2N6O2 — CID 155720468

About ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate

ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate (PubChem CID 155720468) has the molecular formula C20H26F2N6O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
• PubChem CID: 155720468
• Molecular Formula: C20H26F2N6O2
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.21
• IUPAC Name: ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
• SMILES: CCOC(=O)C/N=C/C(=C\N)Nc1ncc2ccn(CC3CCC(F)(F)CC3)c2n1
• InChI: InChI=1S/C20H26F2N6O2/c1-2-30-17(29)12-24-11-16(9-23)26-19-25-10-15-5-8-28(18(15)27-19)13-14-3-6-20(21,22)7-4-14/h5,8-11,14H,2-4,6-7,12-13,23H2,1H3,(H,25,26,27)/b16-9+,24-11+
• InChIKey: AHUZXPHWXXTAFU-DRAZVOESSA-N
• XLogP: 3.10
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?

The IUPAC name of ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate (CID 155720468) is ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate.

What is the SMILES notation for ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?

The canonical SMILES for ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate is CCOC(=O)C/N=C/C(=C\N)Nc1ncc2ccn(CC3CCC(F)(F)CC3)c2n1.

What is the InChIKey of ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?

The InChIKey is AHUZXPHWXXTAFU-DRAZVOESSA-N. The full InChI is InChI=1S/C20H26F2N6O2/c1-2-30-17(29)12-24-11-16(9-23)26-19-25-10-15-5-8-28(18(15)27-19)13-14-3-6-20(21,22)7-4-14/h5,8-11,14H,2-4,6-7,12-13,23H2,1H3,(H,25,26,27)/b16-9+,24-11+.

What are the key properties of ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate?

ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate has a molecular weight of 420.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate is sourced from PubChem (CID 155720468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).