[5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C28H31F3N6O4 — CID 154648948

About [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 154648948) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 154648948
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: O=C(c1ccc(Nc2nc(C3CC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2)N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C28H31F3N6O4/c29-28(30,31)19-15-32-25-21(19)22(16-1-2-16)34-27(35-25)33-20-4-3-18(23-24(20)41-14-13-40-23)26(38)37-7-5-17(6-8-37)36-9-11-39-12-10-36/h3-4,15-17H,1-2,5-14H2,(H2,32,33,34,35)
• InChIKey: KVXZAGXAUZAVAM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 154648948) is [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is O=C(c1ccc(Nc2nc(C3CC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2)N1CCC(N2CCOCC2)CC1.

What is the InChIKey of [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is KVXZAGXAUZAVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c29-28(30,31)19-15-32-25-21(19)22(16-1-2-16)34-27(35-25)33-20-4-3-18(23-24(20)41-14-13-40-23)26(38)37-7-5-17(6-8-37)36-9-11-39-12-10-36/h3-4,15-17H,1-2,5-14H2,(H2,32,33,34,35).

What are the key properties of [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 572.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-cyclopropyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 154648948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).