4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C25H23FN8O3 — CID 121471909

About 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 121471909) has the molecular formula C25H23FN8O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 121471909
• Molecular Formula: C25H23FN8O3
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccnc(C(=O)NC)c4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H23FN8O3/c1-3-20(35)33-9-7-14(12-33)34-24-21(23(27)30-13-31-24)22(32-34)17-5-4-15(10-18(17)26)37-16-6-8-29-19(11-16)25(36)28-2/h3-6,8,10-11,13-14H,1,7,9,12H2,2H3,(H,28,36)(H2,27,30,31)/t14-/m1/s1
• InChIKey: NXVZJLQRBJXFBV-CQSZACIVSA-N
• XLogP: 2.72
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	2.72
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 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 121471909) is 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccnc(C(=O)NC)c4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is NXVZJLQRBJXFBV-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23FN8O3/c1-3-20(35)33-9-7-14(12-33)34-24-21(23(27)30-13-31-24)22(32-34)17-5-4-15(10-18(17)26)37-16-6-8-29-19(11-16)25(36)28-2/h3-6,8,10-11,13-14H,1,7,9,12H2,2H3,(H,28,36)(H2,27,30,31)/t14-/m1/s1.

What are the key properties of 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 502.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-amino-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 121471909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).