(E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide

C29H27F2N7O3 — CID 71015179

About (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide

(E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide (PubChem CID 71015179) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide
• PubChem CID: 71015179
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide
• SMILES: NC(=O)/C(=C\C1CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H27F2N7O3/c30-18-7-10-22(31)23(13-18)41-20-8-5-17(6-9-20)25-24-26(32)34-15-35-28(24)38(36-25)19-2-1-11-37(14-19)29(40)21(27(33)39)12-16-3-4-16/h5-10,12-13,15-16,19H,1-4,11,14H2,(H2,33,39)(H2,32,34,35)/b21-12+/t19-/m0/s1
• InChIKey: UCAYALHDCZYJHZ-CIPMJJFUSA-N
• XLogP: 4.13
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide?

The IUPAC name of (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide (CID 71015179) is (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide.

What is the SMILES notation for (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide?

The canonical SMILES for (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide is NC(=O)/C(=C\C1CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide?

The InChIKey is UCAYALHDCZYJHZ-CIPMJJFUSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c30-18-7-10-22(31)23(13-18)41-20-8-5-17(6-9-20)25-24-26(32)34-15-35-28(24)38(36-25)19-2-1-11-37(14-19)29(40)21(27(33)39)12-16-3-4-16/h5-10,12-13,15-16,19H,1-4,11,14H2,(H2,33,39)(H2,32,34,35)/b21-12+/t19-/m0/s1.

What are the key properties of (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide?

(E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide has a molecular weight of 559.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3S)-3-[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enamide is sourced from PubChem (CID 71015179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).