N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide

C28H27N7O5 — CID 170928582

About N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide

N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide (PubChem CID 170928582) has the molecular formula C28H27N7O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
• PubChem CID: 170928582
• Molecular Formula: C28H27N7O5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(OC)cc4)c4c3OCO4)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H27N7O5/c1-3-21(36)34-12-4-5-17(13-34)35-27-22(26(29)30-14-31-27)23(33-35)19-10-11-20(25-24(19)39-15-40-25)32-28(37)16-6-8-18(38-2)9-7-16/h3,6-11,14,17H,1,4-5,12-13,15H2,2H3,(H,32,37)(H2,29,30,31)/t17-/m1/s1
• InChIKey: PIVQZVYKYDQLDH-QGZVFWFLSA-N
• XLogP: 3.41
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?

The IUPAC name of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide (CID 170928582) is N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?

The canonical SMILES for N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(OC)cc4)c4c3OCO4)c3c(N)ncnc32)C1.

What is the InChIKey of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?

The InChIKey is PIVQZVYKYDQLDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27N7O5/c1-3-21(36)34-12-4-5-17(13-34)35-27-22(26(29)30-14-31-27)23(33-35)19-10-11-20(25-24(19)39-15-40-25)32-28(37)16-6-8-18(38-2)9-7-16/h3,6-11,14,17H,1,4-5,12-13,15H2,2H3,(H,32,37)(H2,29,30,31)/t17-/m1/s1.

What are the key properties of N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?

N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide has a molecular weight of 541.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 170928582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).