4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one

C22H24N6O2 — CID 138511259

About 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one

4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one (PubChem CID 138511259) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one
• PubChem CID: 138511259
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one
• SMILES: CNC1=C(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)C(=O)C1O
• InChI: InChI=1S/C22H24N6O2/c1-23-17-18(20(30)19(17)29)27-15-6-2-4-13(10-15)14-5-3-9-28(11-14)22-16-7-8-24-21(16)25-12-26-22/h2,4,6-8,10,12,14,19,23,27,29H,3,5,9,11H2,1H3,(H,24,25,26)
• InChIKey: RNZGGOLYKWKGEZ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 106.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one?

The IUPAC name of 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one (CID 138511259) is 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one.

What is the SMILES notation for 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one?

The canonical SMILES for 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one is CNC1=C(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)C(=O)C1O.

What is the InChIKey of 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one?

The InChIKey is RNZGGOLYKWKGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-23-17-18(20(30)19(17)29)27-15-6-2-4-13(10-15)14-5-3-9-28(11-14)22-16-7-8-24-21(16)25-12-26-22/h2,4,6-8,10,12,14,19,23,27,29H,3,5,9,11H2,1H3,(H,24,25,26).

What are the key properties of 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one?

4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one has a molecular weight of 404.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(methylamino)-2-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]anilino]cyclobut-2-en-1-one is sourced from PubChem (CID 138511259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).