(2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone

C25H27ClF3N3O4 — CID 155686663

About (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone

(2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone (PubChem CID 155686663) has the molecular formula C25H27ClF3N3O4 and a molecular weight of 525.96 g/mol. Its IUPAC name is (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone.

Molecular Properties

• Compound Name: (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone
• PubChem CID: 155686663
• Molecular Formula: C25H27ClF3N3O4
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.16
• IUPAC Name: (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone
• SMILES: COC1(C(=O)/C=C2/Cc3nc(Cl)nc(NC(C)c4cccc(C(F)(F)CO)c4F)c3C2)CCOCC1
• InChI: InChI=1S/C25H27ClF3N3O4/c1-14(16-4-3-5-18(21(16)27)25(28,29)13-33)30-22-17-10-15(11-19(17)31-23(26)32-22)12-20(34)24(35-2)6-8-36-9-7-24/h3-5,12,14,33H,6-11,13H2,1-2H3,(H,30,31,32)/b15-12+
• InChIKey: GPANFUHOAOEJAJ-NTCAYCPXSA-N
• XLogP: 4.32
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone?

The IUPAC name of (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone (CID 155686663) is (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone.

What is the SMILES notation for (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone?

The canonical SMILES for (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone is COC1(C(=O)/C=C2/Cc3nc(Cl)nc(NC(C)c4cccc(C(F)(F)CO)c4F)c3C2)CCOCC1.

What is the InChIKey of (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone?

The InChIKey is GPANFUHOAOEJAJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H27ClF3N3O4/c1-14(16-4-3-5-18(21(16)27)25(28,29)13-33)30-22-17-10-15(11-19(17)31-23(26)32-22)12-20(34)24(35-2)6-8-36-9-7-24/h3-5,12,14,33H,6-11,13H2,1-2H3,(H,30,31,32)/b15-12+.

What are the key properties of (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone?

(2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone has a molecular weight of 525.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-chloro-4-[1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethylamino]-5,7-dihydrocyclopenta[d]pyrimidin-6-ylidene]-1-(4-methoxyoxan-4-yl)ethanone is sourced from PubChem (CID 155686663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).