3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one

C29H30N6O2 — CID 157073831

About 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one (PubChem CID 157073831) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one
• PubChem CID: 157073831
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H30N6O2/c1-3-25(37)34-16-6-8-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-13-10-20(11-14-21)12-15-24(36)23-9-5-4-7-19(23)2/h3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)/t22-/m1/s1
• InChIKey: XYLQVBAKFWEUNG-JOCHJYFZSA-N
• XLogP: 4.55
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one?

The IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one (CID 157073831) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one.

What is the SMILES notation for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one?

The canonical SMILES for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one?

The InChIKey is XYLQVBAKFWEUNG-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-3-25(37)34-16-6-8-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-13-10-20(11-14-21)12-15-24(36)23-9-5-4-7-19(23)2/h3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)/t22-/m1/s1.

What are the key properties of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one?

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one has a molecular weight of 494.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 157073831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).