N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide

C28H38ClN7O4S — CID 155547167

About N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide (PubChem CID 155547167) has the molecular formula C28H38ClN7O4S and a molecular weight of 604.18 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
• PubChem CID: 155547167
• Molecular Formula: C28H38ClN7O4S
• Molecular Weight: 604.18 g/mol
• Exact Mass: 603.24
• IUPAC Name: N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H38ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h9-12,15-18H,8,13-14H2,1-7H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: HBTAKNXWIBLHGT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.18
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide (CID 155547167) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide is CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide?

The InChIKey is HBTAKNXWIBLHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O4S/c1-8-26(37)31-21-15-22(24(40-7)16-23(21)36(6)14-13-35(4)5)33-28-30-17-19(29)27(34-28)32-20-11-9-10-12-25(20)41(38,39)18(2)3/h9-12,15-18H,8,13-14H2,1-7H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide?

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide has a molecular weight of 604.18 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]propanamide is sourced from PubChem (CID 155547167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).