3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid

C32H43ClN6O5S — CID 135320634

About 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 135320634) has the molecular formula C32H43ClN6O5S and a molecular weight of 659.25 g/mol. Its IUPAC name is 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 135320634
• Molecular Formula: C32H43ClN6O5S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.27
• IUPAC Name: 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(C)(C)C(=O)O)CC1
• InChI: InChI=1S/C32H43ClN6O5S/c1-19(2)44-27-16-23(22-10-13-39(14-11-22)18-32(6,7)30(40)41)21(5)15-26(27)37-31-35-17-24(33)28(38-31)36-25-9-8-12-34-29(25)45(42,43)20(3)4/h8-9,12,15-17,19-20,22H,10-11,13-14,18H2,1-7H3,(H,40,41)(H2,35,36,37,38)
• InChIKey: PAXUZVPFRCKXSP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 135320634) is 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid is Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(C)(C)C(=O)O)CC1.

What is the InChIKey of 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is PAXUZVPFRCKXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O5S/c1-19(2)44-27-16-23(22-10-13-39(14-11-22)18-32(6,7)30(40)41)21(5)15-26(27)37-31-35-17-24(33)28(38-31)36-25-9-8-12-34-29(25)45(42,43)20(3)4/h8-9,12,15-17,19-20,22H,10-11,13-14,18H2,1-7H3,(H,40,41)(H2,35,36,37,38).

What are the key properties of 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid?

3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 659.25 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135320634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).