1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one

C29H33ClN6O6S — CID 155543820

About 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one (PubChem CID 155543820) has the molecular formula C29H33ClN6O6S and a molecular weight of 629.14 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one
• PubChem CID: 155543820
• Molecular Formula: C29H33ClN6O6S
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.19
• IUPAC Name: 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one
• SMILES: COc1cc(N2CCN(C(=O)C3CCOCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C29H33ClN6O6S/c1-18(2)43(39,40)25-7-5-4-6-23(25)32-26-21(30)17-31-28(34-26)33-22-9-8-20(16-24(22)41-3)35-12-13-36(29(35)38)27(37)19-10-14-42-15-11-19/h4-9,16-19H,10-15H2,1-3H3,(H2,31,32,33,34)
• InChIKey: FPWFGFGYLBVYCN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one?

The IUPAC name of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one (CID 155543820) is 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one.

What is the SMILES notation for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one?

The canonical SMILES for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one is COc1cc(N2CCN(C(=O)C3CCOCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one?

The InChIKey is FPWFGFGYLBVYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O6S/c1-18(2)43(39,40)25-7-5-4-6-23(25)32-26-21(30)17-31-28(34-26)33-22-9-8-20(16-24(22)41-3)35-12-13-36(29(35)38)27(37)19-10-14-42-15-11-19/h4-9,16-19H,10-15H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one?

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one has a molecular weight of 629.14 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(oxane-4-carbonyl)imidazolidin-2-one is sourced from PubChem (CID 155543820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).