1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one

C24H25F3N6O4 — CID 155109130

About 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one

1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one (PubChem CID 155109130) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one
• PubChem CID: 155109130
• Molecular Formula: C24H25F3N6O4
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one
• SMILES: O=C1CCCN1c1ccc(Nc2nc(NC3CCOCC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2
• InChI: InChI=1S/C24H25F3N6O4/c25-24(26,27)14-12-28-21-18(14)22(29-13-5-8-35-9-6-13)32-23(31-21)30-15-3-4-16(33-7-1-2-17(33)34)20-19(15)36-10-11-37-20/h3-4,12-13H,1-2,5-11H2,(H3,28,29,30,31,32)
• InChIKey: RSSXOGYNBYWUCL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 113.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one?

The IUPAC name of 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one (CID 155109130) is 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one is O=C1CCCN1c1ccc(Nc2nc(NC3CCOCC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2.

What is the InChIKey of 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one?

The InChIKey is RSSXOGYNBYWUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c25-24(26,27)14-12-28-21-18(14)22(29-13-5-8-35-9-6-13)32-23(31-21)30-15-3-4-16(33-7-1-2-17(33)34)20-19(15)36-10-11-37-20/h3-4,12-13H,1-2,5-11H2,(H3,28,29,30,31,32).

What are the key properties of 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one?

1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one has a molecular weight of 518.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[[4-(oxan-4-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 155109130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).