5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C33H35F3N12O3 — CID 161227758

About 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 161227758) has the molecular formula C33H35F3N12O3 and a molecular weight of 704.72 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 161227758
• Molecular Formula: C33H35F3N12O3
• Molecular Weight: 704.72 g/mol
• Exact Mass: 704.29
• IUPAC Name: 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: COCCn1ccc2nc(N)nc(NCc3cc(C)on3)c21.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ccc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C19H17F3N6O.C14H18N6O2/c1-11-7-15(27-29-11)9-24-18-17-16(25-12(2)26-18)5-6-28(17)10-14-4-3-13(8-23-14)19(20,21)22;1-9-7-10(19-22-9)8-16-13-12-11(17-14(15)18-13)3-4-20(12)5-6-21-2/h3-8H,9-10H2,1-2H3,(H,24,25,26);3-4,7H,5-6,8H2,1-2H3,(H3,15,16,17,18)
• InChIKey: UYIRFPHQZILDBL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 185.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 161227758) is 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is COCCn1ccc2nc(N)nc(NCc3cc(C)on3)c21.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ccc(C(F)(F)F)cn2)n1.

What is the InChIKey of 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is UYIRFPHQZILDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O.C14H18N6O2/c1-11-7-15(27-29-11)9-24-18-17-16(25-12(2)26-18)5-6-28(17)10-14-4-3-13(8-23-14)19(20,21)22;1-9-7-10(19-22-9)8-16-13-12-11(17-14(15)18-13)3-4-20(12)5-6-21-2/h3-8H,9-10H2,1-2H3,(H,24,25,26);3-4,7H,5-6,8H2,1-2H3,(H3,15,16,17,18).

What are the key properties of 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?

5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 704.72 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxyethyl)-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 161227758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).