[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C28H36ClN7O3 — CID 165110561

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

[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 165110561) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 165110561
• Molecular Formula: C28H36ClN7O3
• Molecular Weight: 554.10 g/mol
• Exact Mass: 553.26
• IUPAC Name: [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: CCCNc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c3c2OCCO3)nc2[nH]cc(Cl)c12
• InChI: InChI=1S/C28H36ClN7O3/c1-2-10-30-25-22-20(29)17-31-26(22)34-28(33-25)32-21-7-6-19(23-24(21)39-16-15-38-23)27(37)36-13-8-18(9-14-36)35-11-4-3-5-12-35/h6-7,17-18H,2-5,8-16H2,1H3,(H3,30,31,32,33,34)
• InChIKey: KAHFXCOYLCPPFL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.10
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 165110561) is [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCCNc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c3c2OCCO3)nc2[nH]cc(Cl)c12.

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

The InChIKey is KAHFXCOYLCPPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-2-10-30-25-22-20(29)17-31-26(22)34-28(33-25)32-21-7-6-19(23-24(21)39-16-15-38-23)27(37)36-13-8-18(9-14-36)35-11-4-3-5-12-35/h6-7,17-18H,2-5,8-16H2,1H3,(H3,30,31,32,33,34).

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

[5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 554.10 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-chloro-4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 165110561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).