1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H29N7O2 — CID 130203323

About 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203323) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130203323
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(C)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H29N7O2/c1-4-23(35)33-12-6-9-21(14-33)34-27-24(26(28)29-16-30-27)25(32-34)19-10-11-22(17(2)13-19)36-15-20-8-5-7-18(3)31-20/h4-5,7-8,10-11,13,16,21H,1,6,9,12,14-15H2,2-3H3,(H2,28,29,30)/t21-/m1/s1
• InChIKey: MYXGGCWPPHSZSX-OAQYLSRUSA-N
• XLogP: 4.02
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	4.02
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 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130203323) is 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(C)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MYXGGCWPPHSZSX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-4-23(35)33-12-6-9-21(14-33)34-27-24(26(28)29-16-30-27)25(32-34)19-10-11-22(17(2)13-19)36-15-20-8-5-7-18(3)31-20/h4-5,7-8,10-11,13,16,21H,1,6,9,12,14-15H2,2-3H3,(H2,28,29,30)/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 483.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).