[5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

C23H27ClN6O5S — CID 165106931

About [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

[5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 165106931) has the molecular formula C23H27ClN6O5S and a molecular weight of 535.03 g/mol. Its IUPAC name is [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-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-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
• PubChem CID: 165106931
• Molecular Formula: C23H27ClN6O5S
• Molecular Weight: 535.03 g/mol
• Exact Mass: 534.15
• IUPAC Name: [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
• SMILES: C=S(C)(=O)CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(Cl)c12
• InChI: InChI=1S/C23H27ClN6O5S/c1-36(2,32)12-5-25-20-17-15(24)13-26-21(17)29-23(28-20)27-16-4-3-14(18-19(16)35-11-10-34-18)22(31)30-6-8-33-9-7-30/h3-4,13H,1,5-12H2,2H3,(H3,25,26,27,28,29)
• InChIKey: KUBYPKGEOGUQSO-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.03
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-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-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 165106931) is [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-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-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-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-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is C=S(C)(=O)CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(Cl)c12.

What is the InChIKey of [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?

The InChIKey is KUBYPKGEOGUQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O5S/c1-36(2,32)12-5-25-20-17-15(24)13-26-21(17)29-23(28-20)27-16-4-3-14(18-19(16)35-11-10-34-18)22(31)30-6-8-33-9-7-30/h3-4,13H,1,5-12H2,2H3,(H3,25,26,27,28,29).

What are the key properties of [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?

[5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-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 535.03 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-chloro-4-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethylamino]-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 165106931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).