N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C27H33N7O3 — CID 69272280

About N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 69272280) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 69272280
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)C(C)C)CC4)c3n2)cc1
• InChI: InChI=1S/C27H33N7O3/c1-4-23(35)29-20-7-5-19(6-8-20)24-30-25(32-13-15-37-16-14-32)22-17-28-34(26(22)31-24)21-9-11-33(12-10-21)27(36)18(2)3/h4-8,17-18,21H,1,9-16H2,2-3H3,(H,29,35)
• InChIKey: JSAJTGVZYHVAJM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 69272280) is N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)C(C)C)CC4)c3n2)cc1.

What is the InChIKey of N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The InChIKey is JSAJTGVZYHVAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-4-23(35)29-20-7-5-19(6-8-20)24-30-25(32-13-15-37-16-14-32)22-17-28-34(26(22)31-24)21-9-11-33(12-10-21)27(36)18(2)3/h4-8,17-18,21H,1,9-16H2,2-3H3,(H,29,35).

What are the key properties of N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 503.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 69272280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).