N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C23H28ClN7O2S — CID 130458893

About N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130458893) has the molecular formula C23H28ClN7O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 130458893
• Molecular Formula: C23H28ClN7O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=C(C)c1nc(NCCCNCCO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
• InChI: InChI=1S/C23H28ClN7O2S/c1-14(2)21-28-18(26-9-5-8-25-10-11-32)12-19(29-21)30-23-27-13-17(34-23)22(33)31-20-15(3)6-4-7-16(20)24/h4,6-7,12-13,25,32H,1,5,8-11H2,2-3H3,(H,31,33)(H2,26,27,28,29,30)
• InChIKey: LVTJRHGZQXUYOH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 124.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130458893) is N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=C(C)c1nc(NCCCNCCO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is LVTJRHGZQXUYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2S/c1-14(2)21-28-18(26-9-5-8-25-10-11-32)12-19(29-21)30-23-27-13-17(34-23)22(33)31-20-15(3)6-4-7-16(20)24/h4,6-7,12-13,25,32H,1,5,8-11H2,2-3H3,(H,31,33)(H2,26,27,28,29,30).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 4.31, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130458893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).