(E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one

C34H38FN9O2 — CID 134144910

About (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one

(E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one (PubChem CID 134144910) has the molecular formula C34H38FN9O2 and a molecular weight of 623.74 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one
• PubChem CID: 134144910
• Molecular Formula: C34H38FN9O2
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.31
• IUPAC Name: (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one
• SMILES: [C-]#[N+]/C(=C/C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C34H38FN9O2/c1-34(2,43-17-15-41(4)16-18-43)20-28(37-3)33(45)42-14-8-9-23(21-42)44-32-29(31(36)38-22-39-32)30(40-44)26-13-12-25(19-27(26)35)46-24-10-6-5-7-11-24/h5-7,10-13,19-20,22-23H,8-9,14-18,21H2,1-2,4H3,(H2,36,38,39)/b28-20+/t23-/m0/s1
• InChIKey: CCNPBGMGMDSPQW-YSPSMDFVSA-N
• XLogP: 5.00
• TPSA: 110.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one?

The IUPAC name of (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one (CID 134144910) is (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one.

What is the SMILES notation for (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one?

The canonical SMILES for (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one is [C-]#[N+]/C(=C/C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one?

The InChIKey is CCNPBGMGMDSPQW-YSPSMDFVSA-N. The full InChI is InChI=1S/C34H38FN9O2/c1-34(2,43-17-15-41(4)16-18-43)20-28(37-3)33(45)42-14-8-9-23(21-42)44-32-29(31(36)38-22-39-32)30(40-44)26-13-12-25(19-27(26)35)46-24-10-6-5-7-11-24/h5-7,10-13,19-20,22-23H,8-9,14-18,21H2,1-2,4H3,(H2,36,38,39)/b28-20+/t23-/m0/s1.

What are the key properties of (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one?

(E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one has a molecular weight of 623.74 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one is sourced from PubChem (CID 134144910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).