2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide

C26H39ClN8O3S — CID 68665616

About 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide

2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 68665616) has the molecular formula C26H39ClN8O3S and a molecular weight of 579.17 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 68665616
• Molecular Formula: C26H39ClN8O3S
• Molecular Weight: 579.17 g/mol
• Exact Mass: 578.26
• IUPAC Name: 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
• SMILES: CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(Cl)c3)ncc2C(N)=O)CC1(C)C
• InChI: InChI=1S/C26H39ClN8O3S/c1-25(2)14-18(15-26(3,4)33(25)5)30-23-19(22(28)36)16-29-24(32-23)31-17-7-8-21(20(27)13-17)34-9-11-35(12-10-34)39(6,37)38/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,28,36)(H2,29,30,31,32)
• InChIKey: AQMBPLIDZBBWLD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.17
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (CID 68665616) is 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is CN1C(C)(C)CC(Nc2nc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(Cl)c3)ncc2C(N)=O)CC1(C)C.

What is the InChIKey of 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is AQMBPLIDZBBWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN8O3S/c1-25(2)14-18(15-26(3,4)33(25)5)30-23-19(22(28)36)16-29-24(32-23)31-17-7-8-21(20(27)13-17)34-9-11-35(12-10-34)39(6,37)38/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,28,36)(H2,29,30,31,32).

What are the key properties of 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?

2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 579.17 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 68665616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).