3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide

C33H43N7O4S — CID 25160930

About 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide

3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide (PubChem CID 25160930) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
• PubChem CID: 25160930
• Molecular Formula: C33H43N7O4S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.31
• IUPAC Name: 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(N)=O)CC1
• InChI: InChI=1S/C33H43N7O4S/c1-20(2)44-28-19-25(23-11-15-40(16-12-23)17-13-30(34)41)22(5)18-27(28)37-33-38-31-24(10-14-35-31)32(39-33)36-26-8-6-7-9-29(26)45(42,43)21(3)4/h6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H2,34,41)(H3,35,36,37,38,39)
• InChIKey: JAVXLXWISPAJOD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 155.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

The IUPAC name of 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide (CID 25160930) is 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide.

What is the SMILES notation for 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

The canonical SMILES for 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(N)=O)CC1.

What is the InChIKey of 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

The InChIKey is JAVXLXWISPAJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-20(2)44-28-19-25(23-11-15-40(16-12-23)17-13-30(34)41)22(5)18-27(28)37-33-38-31-24(10-14-35-31)32(39-33)36-26-8-6-7-9-29(26)45(42,43)21(3)4/h6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H2,34,41)(H3,35,36,37,38,39).

What are the key properties of 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide has a molecular weight of 633.82 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 25160930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).