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

C25H27F3N6O4 — CID 154648936

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

[5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 154648936) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
• PubChem CID: 154648936
• Molecular Formula: C25H27F3N6O4
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.20
• IUPAC Name: [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1ccc(Nc2nc(NC3CCCC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2)N1CCOCC1
• InChI: InChI=1S/C25H27F3N6O4/c26-25(27,28)16-13-29-21-18(16)22(30-14-3-1-2-4-14)33-24(32-21)31-17-6-5-15(19-20(17)38-12-11-37-19)23(35)34-7-9-36-10-8-34/h5-6,13-14H,1-4,7-12H2,(H3,29,30,31,32,33)
• InChIKey: CJYBQBSKFOPQLB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 154648936) is [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is O=C(c1ccc(Nc2nc(NC3CCCC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1OCCO2)N1CCOCC1.

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

The InChIKey is CJYBQBSKFOPQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c26-25(27,28)16-13-29-21-18(16)22(30-14-3-1-2-4-14)33-24(32-21)31-17-6-5-15(19-20(17)38-12-11-37-19)23(35)34-7-9-36-10-8-34/h5-6,13-14H,1-4,7-12H2,(H3,29,30,31,32,33).

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

[5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 532.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(cyclopentylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 154648936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).