4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one

C33H39ClN4O4 — CID 161382075

About 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one

4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one (PubChem CID 161382075) has the molecular formula C33H39ClN4O4 and a molecular weight of 591.15 g/mol. Its IUPAC name is 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
• PubChem CID: 161382075
• Molecular Formula: C33H39ClN4O4
• Molecular Weight: 591.15 g/mol
• Exact Mass: 590.27
• IUPAC Name: 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
• SMILES: CC(C)(O)CN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4cccc5c4C(C)(C)C(=O)C5)n3)c3c2OCO3)CC1
• InChI: InChI=1S/C33H39ClN4O4/c1-32(2,40)18-38-14-12-20(13-15-38)23-9-11-26(30-29(23)41-19-42-30)37-31-35-17-24(34)25(36-31)10-8-21-6-5-7-22-16-27(39)33(3,4)28(21)22/h5-7,9,11,17,20,40H,8,10,12-16,18-19H2,1-4H3,(H,35,36,37)
• InChIKey: UXAJNSIDWWTQQB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.15
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

The IUPAC name of 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one (CID 161382075) is 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one.

What is the SMILES notation for 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

The canonical SMILES for 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one is CC(C)(O)CN1CCC(c2ccc(Nc3ncc(Cl)c(CCc4cccc5c4C(C)(C)C(=O)C5)n3)c3c2OCO3)CC1.

What is the InChIKey of 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

The InChIKey is UXAJNSIDWWTQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O4/c1-32(2,40)18-38-14-12-20(13-15-38)23-9-11-26(30-29(23)41-19-42-30)37-31-35-17-24(34)25(36-31)10-8-21-6-5-7-22-16-27(39)33(3,4)28(21)22/h5-7,9,11,17,20,40H,8,10,12-16,18-19H2,1-4H3,(H,35,36,37).

What are the key properties of 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one?

4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one has a molecular weight of 591.15 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-2-[[7-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-1,3-benzodioxol-4-yl]amino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one is sourced from PubChem (CID 161382075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).