N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C22H25Cl2N7O3S — CID 147065984

About N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 147065984) has the molecular formula C22H25Cl2N7O3S and a molecular weight of 538.46 g/mol. Its IUPAC name is N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 147065984
• Molecular Formula: C22H25Cl2N7O3S
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.11
• IUPAC Name: N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(C)(C)C)c(Cl)nn2)s1
• InChI: InChI=1S/C22H25Cl2N7O3S/c1-11(7-13(33)17-16(23)19(25-5-6-32)28-10-27-17)21-26-9-14(35-21)20(34)29-15-8-12(22(2,3)4)18(24)31-30-15/h8-11,32H,5-7H2,1-4H3,(H,25,27,28)(H,29,30,34)
• InChIKey: BECHHIBBVNAPBR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 142.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 147065984) is N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1ncnc(NCCO)c1Cl)c1ncc(C(=O)Nc2cc(C(C)(C)C)c(Cl)nn2)s1.

What is the InChIKey of N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is BECHHIBBVNAPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N7O3S/c1-11(7-13(33)17-16(23)19(25-5-6-32)28-10-27-17)21-26-9-14(35-21)20(34)29-15-8-12(22(2,3)4)18(24)31-30-15/h8-11,32H,5-7H2,1-4H3,(H,25,27,28)(H,29,30,34).

What are the key properties of N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 538.46 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-[5-chloro-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 147065984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).