[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone

C29H18F5N7O3 — CID 121472010

IUPAC[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCN(C(=O)c2nc3ccccc3o2)C1
InChIInChI=1S/C29H18F5N7O3/c30-16-9-14(43-25-22(33)17(31)10-18(32)23(25)34)5-6-15(16)24-21-26(35)36-12-37-27(21)41(39-24)13-7-8-40(11-13)29(42)28-38-19-3-1-2-4-20(19)44-28/h1-6,9-10,12-13H,7-8,11H2,(H2,35,36,37)
InChIKeyDMMVJXIRRUZMJV-UHFFFAOYSA-N
MW607.50 g/mol
LogP5.79
Rot. Bonds5

About [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone

[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone (PubChem CID 121472010) has the molecular formula C29H18F5N7O3 and a molecular weight of 607.50 g/mol. Its IUPAC name is [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone
PubChem CID121472010
Molecular FormulaC29H18F5N7O3
Molecular Weight607.50 g/mol
Exact Mass607.14
IUPAC Name[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCN(C(=O)c2nc3ccccc3o2)C1
InChIInChI=1S/C29H18F5N7O3/c30-16-9-14(43-25-22(33)17(31)10-18(32)23(25)34)5-6-15(16)24-21-26(35)36-12-37-27(21)41(39-24)13-7-8-40(11-13)29(42)28-38-19-3-1-2-4-20(19)44-28/h1-6,9-10,12-13H,7-8,11H2,(H2,35,36,37)
InChIKeyDMMVJXIRRUZMJV-UHFFFAOYSA-N
XLogP5.79
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone?
The IUPAC name of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone (CID 121472010) is [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone.
What is the SMILES notation for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone?
The canonical SMILES for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone is Nc1ncnc2c1c(-c1ccc(Oc3c(F)c(F)cc(F)c3F)cc1F)nn2C1CCN(C(=O)c2nc3ccccc3o2)C1.
What is the InChIKey of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone?
The InChIKey is DMMVJXIRRUZMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F5N7O3/c30-16-9-14(43-25-22(33)17(31)10-18(32)23(25)34)5-6-15(16)24-21-26(35)36-12-37-27(21)41(39-24)13-7-8-40(11-13)29(42)28-38-19-3-1-2-4-20(19)44-28/h1-6,9-10,12-13H,7-8,11H2,(H2,35,36,37).
What are the key properties of [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone?
[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone has a molecular weight of 607.50 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-(1,3-benzoxazol-2-yl)methanone is sourced from PubChem (CID 121472010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).