1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide

C25H21F3N10O4 — CID 162575205

About 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide

1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 162575205) has the molecular formula C25H21F3N10O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 162575205
• Molecular Formula: C25H21F3N10O4
• Molecular Weight: 582.50 g/mol
• Exact Mass: 582.17
• IUPAC Name: 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nc(Cn2c(=O)c3c(ncn3C3(C(=O)Nc4ccnc(-c5cnc(C)c(C(F)(F)F)c5)n4)CC3)n(C)c2=O)no1
• InChI: InChI=1S/C25H21F3N10O4/c1-12-15(25(26,27)28)8-14(9-30-12)19-29-7-4-16(33-19)34-22(40)24(5-6-24)38-11-31-20-18(38)21(39)37(23(41)36(20)3)10-17-32-13(2)42-35-17/h4,7-9,11H,5-6,10H2,1-3H3,(H,29,33,34,40)
• InChIKey: VCOJMEQZJVRUQB-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 168.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide (CID 162575205) is 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide is Cc1nc(Cn2c(=O)c3c(ncn3C3(C(=O)Nc4ccnc(-c5cnc(C)c(C(F)(F)F)c5)n4)CC3)n(C)c2=O)no1.

What is the InChIKey of 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

The InChIKey is VCOJMEQZJVRUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N10O4/c1-12-15(25(26,27)28)8-14(9-30-12)19-29-7-4-16(33-19)34-22(40)24(5-6-24)38-11-31-20-18(38)21(39)37(23(41)36(20)3)10-17-32-13(2)42-35-17/h4,7-9,11H,5-6,10H2,1-3H3,(H,29,33,34,40).

What are the key properties of 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide?

1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 582.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162575205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).