(Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one

C28H25N7O2 — CID 123577326

About (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one

(Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (PubChem CID 123577326) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
• PubChem CID: 123577326
• Molecular Formula: C28H25N7O2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\C1CC1)C(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H25N7O2/c1-30-23(15-18-7-8-18)28(36)34-14-13-20(16-34)35-27-24(26(29)31-17-32-27)25(33-35)19-9-11-22(12-10-19)37-21-5-3-2-4-6-21/h2-6,9-12,15,17-18,20H,7-8,13-14,16H2,(H2,29,31,32)/b23-15-/t20-/m0/s1
• InChIKey: NOWTZHKYJZXAMV-QFVADWCQSA-N
• XLogP: 4.85
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The IUPAC name of (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (CID 123577326) is (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is [C-]#[N+]/C(=C\C1CC1)C(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The InChIKey is NOWTZHKYJZXAMV-QFVADWCQSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-30-23(15-18-7-8-18)28(36)34-14-13-20(16-34)35-27-24(26(29)31-17-32-27)25(33-35)19-9-11-22(12-10-19)37-21-5-3-2-4-6-21/h2-6,9-12,15,17-18,20H,7-8,13-14,16H2,(H2,29,31,32)/b23-15-/t20-/m0/s1.

What are the key properties of (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

(Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one has a molecular weight of 491.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3S)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 123577326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).