2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C₂₄H₂₅F₃N₆O₃ — CID 155119089

About 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 155119089) has the molecular formula C₂₄H₂₅F₃N₆O₃ and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 155119089
• Molecular Formula: C₂₄H₂₅F₃N₆O₃
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(-c2c(C)noc2C)ccc1Nc1nc(NC2CCOCC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C24H25F3N6O3/c1-12-19(13(2)36-33-12)14-4-5-17(18(10-14)34-3)30-23-31-21-20(16(11-28-21)24(25,26)27)22(32-23)29-15-6-8-35-9-7-15/h4-5,10-11,15H,6-9H2,1-3H3,(H3,28,29,30,31,32)
• InChIKey: UEUNUGVELXGAER-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 110.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 155119089) is 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(-c2c(C)noc2C)ccc1Nc1nc(NC2CCOCC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is UEUNUGVELXGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-12-19(13(2)36-33-12)14-4-5-17(18(10-14)34-3)30-23-31-21-20(16(11-28-21)24(25,26)27)22(32-23)29-15-6-8-35-9-7-15/h4-5,10-11,15H,6-9H2,1-3H3,(H3,28,29,30,31,32).

What are the key properties of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 502.50 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155119089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155119089 — identifiers, structure, computed properties (public domain)

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