(Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one

C32H32N8O — CID 159964808

About (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one

(Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (PubChem CID 159964808) has the molecular formula C32H32N8O and a molecular weight of 544.66 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
• PubChem CID: 159964808
• Molecular Formula: C32H32N8O
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.27
• IUPAC Name: (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=C)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H32N8O/c1-20-6-10-23(11-7-20)21(2)37-25-14-12-24(13-15-25)29-28-30(33)35-19-36-31(28)40(38-29)26-5-4-16-39(18-26)32(41)27(34-3)17-22-8-9-22/h6-7,10-15,17,19,22,26,37H,2,4-5,8-9,16,18H2,1H3,(H2,33,35,36)/b27-17-/t26-/m1/s1
• InChIKey: XZGBZSQUAUCFMS-OZVJIIIZSA-N
• XLogP: 5.84
• TPSA: 106.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one (CID 159964808) is (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is [C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=C)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

The InChIKey is XZGBZSQUAUCFMS-OZVJIIIZSA-N. The full InChI is InChI=1S/C32H32N8O/c1-20-6-10-23(11-7-20)21(2)37-25-14-12-24(13-15-25)29-28-30(33)35-19-36-31(28)40(38-29)26-5-4-16-39(18-26)32(41)27(34-3)17-22-8-9-22/h6-7,10-15,17,19,22,26,37H,2,4-5,8-9,16,18H2,1H3,(H2,33,35,36)/b27-17-/t26-/m1/s1.

What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one?

(Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one has a molecular weight of 544.66 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3R)-3-[4-amino-3-[4-[1-(4-methylphenyl)ethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one is sourced from PubChem (CID 159964808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).