2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide

C23H27Cl2N7O2 — CID 68672251

About 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide

2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide (PubChem CID 68672251) has the molecular formula C23H27Cl2N7O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
• PubChem CID: 68672251
• Molecular Formula: C23H27Cl2N7O2
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
• SMILES: CCNCc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(NCCCO)n3)c2)c(Cl)c1
• InChI: InChI=1S/C23H27Cl2N7O2/c1-3-26-13-15-10-17(24)21(18(25)11-15)22(34)30-16-5-7-27-19(12-16)31-20-9-14(2)29-23(32-20)28-6-4-8-33/h5,7,9-12,26,33H,3-4,6,8,13H2,1-2H3,(H3,27,28,29,30,31,32,34)
• InChIKey: FISVLCNXMICWHY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide?

The IUPAC name of 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide (CID 68672251) is 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide.

What is the SMILES notation for 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide?

The canonical SMILES for 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide is CCNCc1cc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(NCCCO)n3)c2)c(Cl)c1.

What is the InChIKey of 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide?

The InChIKey is FISVLCNXMICWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O2/c1-3-26-13-15-10-17(24)21(18(25)11-15)22(34)30-16-5-7-27-19(12-16)31-20-9-14(2)29-23(32-20)28-6-4-8-33/h5,7,9-12,26,33H,3-4,6,8,13H2,1-2H3,(H3,27,28,29,30,31,32,34).

What are the key properties of 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide?

2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide has a molecular weight of 504.42 g/mol, XLogP of 4.39, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-(ethylaminomethyl)-N-[2-[[2-(3-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 68672251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).