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

C29H36ClN7O3 — CID 165083998

About [5-[[5-chloro-4-(cyclobutylamino)-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-(cyclobutylamino)-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 165083998) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is [5-[[5-chloro-4-(cyclobutylamino)-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-(cyclobutylamino)-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: 165083998
• Molecular Formula: C29H36ClN7O3
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.26
• IUPAC Name: [5-[[5-chloro-4-(cyclobutylamino)-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: O=C(c1ccc(Nc2nc(NC3CCC3)c3c(Cl)c[nH]c3n2)c2c1OCCO2)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C29H36ClN7O3/c30-21-17-31-26-23(21)27(32-18-5-4-6-18)35-29(34-26)33-22-8-7-20(24-25(22)40-16-15-39-24)28(38)37-13-9-19(10-14-37)36-11-2-1-3-12-36/h7-8,17-19H,1-6,9-16H2,(H3,31,32,33,34,35)
• InChIKey: XYEGWKWPPDQFKM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[5-chloro-4-(cyclobutylamino)-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-(cyclobutylamino)-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 165083998) is [5-[[5-chloro-4-(cyclobutylamino)-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-(cyclobutylamino)-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-(cyclobutylamino)-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 O=C(c1ccc(Nc2nc(NC3CCC3)c3c(Cl)c[nH]c3n2)c2c1OCCO2)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of [5-[[5-chloro-4-(cyclobutylamino)-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 XYEGWKWPPDQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c30-21-17-31-26-23(21)27(32-18-5-4-6-18)35-29(34-26)33-22-8-7-20(24-25(22)40-16-15-39-24)28(38)37-13-9-19(10-14-37)36-11-2-1-3-12-36/h7-8,17-19H,1-6,9-16H2,(H3,31,32,33,34,35).

What are the key properties of [5-[[5-chloro-4-(cyclobutylamino)-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-(cyclobutylamino)-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 566.11 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-chloro-4-(cyclobutylamino)-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 165083998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).