2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide

C22H25ClF3N5O4 — CID 175390907

About 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide

2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide (PubChem CID 175390907) has the molecular formula C22H25ClF3N5O4 and a molecular weight of 515.92 g/mol. Its IUPAC name is 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide
• PubChem CID: 175390907
• Molecular Formula: C22H25ClF3N5O4
• Molecular Weight: 515.92 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide
• SMILES: CC(Nc1nc(Cl)nc(CC(=O)N[C@H]2CNCCO2)c1C1OCCO1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C22H25ClF3N5O4/c1-11(12-3-2-4-13(18(12)24)19(25)26)28-20-17(21-34-7-8-35-21)14(29-22(23)31-20)9-15(32)30-16-10-27-5-6-33-16/h2-4,11,16,19,21,27H,5-10H2,1H3,(H,30,32)(H,28,29,31)/t11?,16-/m1/s1
• InChIKey: MCBGSQQZCCCRRM-WVQRXBFSSA-N
• XLogP: 3.03
• TPSA: 106.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.92
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide?

The IUPAC name of 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide (CID 175390907) is 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide.

What is the SMILES notation for 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide?

The canonical SMILES for 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide is CC(Nc1nc(Cl)nc(CC(=O)N[C@H]2CNCCO2)c1C1OCCO1)c1cccc(C(F)F)c1F.

What is the InChIKey of 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide?

The InChIKey is MCBGSQQZCCCRRM-WVQRXBFSSA-N. The full InChI is InChI=1S/C22H25ClF3N5O4/c1-11(12-3-2-4-13(18(12)24)19(25)26)28-20-17(21-34-7-8-35-21)14(29-22(23)31-20)9-15(32)30-16-10-27-5-6-33-16/h2-4,11,16,19,21,27H,5-10H2,1H3,(H,30,32)(H,28,29,31)/t11?,16-/m1/s1.

What are the key properties of 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide?

2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide has a molecular weight of 515.92 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[(2R)-morpholin-2-yl]acetamide is sourced from PubChem (CID 175390907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).