1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

C32H43ClN6O4S — CID 58290872

About 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 58290872) has the molecular formula C32H43ClN6O4S and a molecular weight of 643.25 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 58290872
• Molecular Formula: C32H43ClN6O4S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.28
• IUPAC Name: 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1
• InChI: InChI=1S/C32H43ClN6O4S/c1-20(2)43-28-17-24(23-12-14-39(15-13-23)30(40)19-38(6)7)22(5)16-27(28)36-32-34-18-25(33)31(37-32)35-26-10-8-9-11-29(26)44(41,42)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H2,34,35,36,37)
• InChIKey: ADAQBVKANMBBGO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 58290872) is 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is ADAQBVKANMBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O4S/c1-20(2)43-28-17-24(23-12-14-39(15-13-23)30(40)19-38(6)7)22(5)16-27(28)36-32-34-18-25(33)31(37-32)35-26-10-8-9-11-29(26)44(41,42)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H2,34,35,36,37).

What are the key properties of 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 643.25 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 58290872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).