N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide

C25H19F5N6O2 — CID 121471958

About N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide

N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide (PubChem CID 121471958) has the molecular formula C25H19F5N6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide
• PubChem CID: 121471958
• Molecular Formula: C25H19F5N6O2
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H19F5N6O2/c1-2-18(37)34-11-3-4-12(7-11)36-25-19(24(31)32-10-33-25)22(35-36)14-6-5-13(8-15(14)26)38-23-20(29)16(27)9-17(28)21(23)30/h2,5-6,8-12H,1,3-4,7H2,(H,34,37)(H2,31,32,33)/t11-,12-/m1/s1
• InChIKey: OSZBWQKIIKHFNQ-VXGBXAGGSA-N
• XLogP: 4.96
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide (CID 121471958) is N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@@H]1CC[C@@H](n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide?

The InChIKey is OSZBWQKIIKHFNQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C25H19F5N6O2/c1-2-18(37)34-11-3-4-12(7-11)36-25-19(24(31)32-10-33-25)22(35-36)14-6-5-13(8-15(14)26)38-23-20(29)16(27)9-17(28)21(23)30/h2,5-6,8-12H,1,3-4,7H2,(H,34,37)(H2,31,32,33)/t11-,12-/m1/s1.

What are the key properties of N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide?

N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide has a molecular weight of 530.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 121471958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).