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-methylnaphthalene-1-carboxamide

C32H29N7O4 — CID 170928587

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-methylnaphthalene-1-carboxamide

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-methylnaphthalene-1-carboxamide (PubChem CID 170928587) has the molecular formula C32H29N7O4 and a molecular weight of 575.63 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-methylnaphthalene-1-carboxamide.

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-methylnaphthalene-1-carboxamide
• PubChem CID: 170928587
• Molecular Formula: C32H29N7O4
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.23
• 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-methylnaphthalene-1-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)c5ccccc45)c4c3OCO4)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H29N7O4/c1-3-25(40)38-14-6-7-19(15-38)39-31-26(30(33)34-16-35-31)27(37-39)23-12-13-24(29-28(23)42-17-43-29)36-32(41)22-11-10-18(2)20-8-4-5-9-21(20)22/h3-5,8-13,16,19H,1,6-7,14-15,17H2,2H3,(H,36,41)(H2,33,34,35)/t19-/m1/s1
• InChIKey: IUOMOBORFAUDQZ-LJQANCHMSA-N
• XLogP: 4.87
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylnaphthalene-1-carboxamide?

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-methylnaphthalene-1-carboxamide (CID 170928587) 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-methylnaphthalene-1-carboxamide.

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-methylnaphthalene-1-carboxamide?

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-methylnaphthalene-1-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C)c5ccccc45)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-methylnaphthalene-1-carboxamide?

The InChIKey is IUOMOBORFAUDQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C32H29N7O4/c1-3-25(40)38-14-6-7-19(15-38)39-31-26(30(33)34-16-35-31)27(37-39)23-12-13-24(29-28(23)42-17-43-29)36-32(41)22-11-10-18(2)20-8-4-5-9-21(20)22/h3-5,8-13,16,19H,1,6-7,14-15,17H2,2H3,(H,36,41)(H2,33,34,35)/t19-/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-methylnaphthalene-1-carboxamide?

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-methylnaphthalene-1-carboxamide has a molecular weight of 575.63 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 170928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).