N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide

C28H28ClN7O3 — CID 118579170

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide (PubChem CID 118579170) has the molecular formula C28H28ClN7O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide
• PubChem CID: 118579170
• Molecular Formula: C28H28ClN7O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cccc(Cl)c4OC)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H28ClN7O3/c1-3-22(37)35-13-5-6-19(15-35)36-27-23(26(30)32-16-33-27)24(34-36)18-11-9-17(10-12-18)14-31-28(38)20-7-4-8-21(29)25(20)39-2/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,31,38)(H2,30,32,33)/t19-/m1/s1
• InChIKey: OYYMCGBWNBIPAV-LJQANCHMSA-N
• XLogP: 4.02
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide (CID 118579170) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cccc(Cl)c4OC)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide?

The InChIKey is OYYMCGBWNBIPAV-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28ClN7O3/c1-3-22(37)35-13-5-6-19(15-35)36-27-23(26(30)32-16-33-27)24(34-36)18-11-9-17(10-12-18)14-31-28(38)20-7-4-8-21(29)25(20)39-2/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,31,38)(H2,30,32,33)/t19-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide?

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide has a molecular weight of 546.03 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide is sourced from PubChem (CID 118579170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).