1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane

C54H54Cl3N11O2 — CID 161403552

About 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane

1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane (PubChem CID 161403552) has the molecular formula C54H54Cl3N11O2 and a molecular weight of 995.46 g/mol. Its IUPAC name is 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane
• PubChem CID: 161403552
• Molecular Formula: C54H54Cl3N11O2
• Molecular Weight: 995.46 g/mol
• Exact Mass: 993.35
• IUPAC Name: 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane
• SMILES: C.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]cc(Cl)c23)c1
• InChI: InChI=1S/C27H26ClN5O.C26H24Cl2N6O.CH4/c1-2-22(34)15-18-8-6-9-19(14-18)25-24-23(28)17-29-26(24)32-27(31-25)30-20-10-7-11-21(16-20)33-12-4-3-5-13-33;1-2-20(35)14-17-13-16(9-10-21(17)27)23-22-24(28)32-33-25(22)31-26(30-23)29-18-7-6-8-19(15-18)34-11-4-3-5-12-34;/h2,6-11,14,16-17H,1,3-5,12-13,15H2,(H2,29,30,31,32);2,6-10,13,15H,1,3-5,11-12,14H2,(H2,29,30,31,32,33);1H4
• InChIKey: VUNUDYXXXNBBDM-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 160.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.46
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane?

The IUPAC name of 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane (CID 161403552) is 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane.

What is the SMILES notation for 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane?

The canonical SMILES for 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane is C.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)ccc1Cl.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]cc(Cl)c23)c1.

What is the InChIKey of 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane?

The InChIKey is VUNUDYXXXNBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O.C26H24Cl2N6O.CH4/c1-2-22(34)15-18-8-6-9-19(14-18)25-24-23(28)17-29-26(24)32-27(31-25)30-20-10-7-11-21(16-20)33-12-4-3-5-13-33;1-2-20(35)14-17-13-16(9-10-21(17)27)23-22-24(28)32-33-25(22)31-26(30-23)29-18-7-6-8-19(15-18)34-11-4-3-5-12-34;/h2,6-11,14,16-17H,1,3-5,12-13,15H2,(H2,29,30,31,32);2,6-10,13,15H,1,3-5,11-12,14H2,(H2,29,30,31,32,33);1H4.

What are the key properties of 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane?

1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane has a molecular weight of 995.46 g/mol, XLogP of 13.30, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;methane is sourced from PubChem (CID 161403552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).