1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one

C28H29ClN6O2S — CID 66877941

About 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one

1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 66877941) has the molecular formula C28H29ClN6O2S and a molecular weight of 549.10 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 66877941
• Molecular Formula: C28H29ClN6O2S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: Cc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)C=CCN(C)C)C5)cc2Cl)n1
• InChI: InChI=1S/C28H29ClN6O2S/c1-18-6-4-7-20(32-18)16-37-23-10-9-19(14-22(23)29)33-27-26-21-11-13-35(25(36)8-5-12-34(2)3)15-24(21)38-28(26)31-17-30-27/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,30,31,33)
• InChIKey: LIROQARDFMDKMO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one (CID 66877941) is 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one is Cc1cccc(COc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)C=CCN(C)C)C5)cc2Cl)n1.

What is the InChIKey of 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is LIROQARDFMDKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2S/c1-18-6-4-7-20(32-18)16-37-23-10-9-19(14-22(23)29)33-27-26-21-11-13-35(25(36)8-5-12-34(2)3)15-24(21)38-28(26)31-17-30-27/h4-10,14,17H,11-13,15-16H2,1-3H3,(H,30,31,33).

What are the key properties of 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one?

1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 549.10 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 66877941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).