tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H28F2N8O3 — CID 142741829

IUPACtert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1nc(-c3ccc(C(=O)Nc4cc(F)ccn4)cc3F)c3c(N)ncnc31)C2
InChIInChI=1S/C28H28F2N8O3/c1-28(2,3)41-27(40)37-12-14-8-19(37)20(9-14)38-25-22(24(31)33-13-34-25)23(36-38)17-5-4-15(10-18(17)30)26(39)35-21-11-16(29)6-7-32-21/h4-7,10-11,13-14,19-20H,8-9,12H2,1-3H3,(H2,31,33,34)(H,32,35,39)/t14-,19+,20+/m1/s1
InChIKeyOTPUZOLKQTWADE-UAOJZALGSA-N
MW562.58 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 142741829) has the molecular formula C28H28F2N8O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID142741829
Molecular FormulaC28H28F2N8O3
Molecular Weight562.58 g/mol
Exact Mass562.23
IUPAC Nametert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1nc(-c3ccc(C(=O)Nc4cc(F)ccn4)cc3F)c3c(N)ncnc31)C2
InChIInChI=1S/C28H28F2N8O3/c1-28(2,3)41-27(40)37-12-14-8-19(37)20(9-14)38-25-22(24(31)33-13-34-25)23(36-38)17-5-4-15(10-18(17)30)26(39)35-21-11-16(29)6-7-32-21/h4-7,10-11,13-14,19-20H,8-9,12H2,1-3H3,(H2,31,33,34)(H,32,35,39)/t14-,19+,20+/m1/s1
InChIKeyOTPUZOLKQTWADE-UAOJZALGSA-N
XLogP4.57
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 142741829) is tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1nc(-c3ccc(C(=O)Nc4cc(F)ccn4)cc3F)c3c(N)ncnc31)C2.
What is the InChIKey of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OTPUZOLKQTWADE-UAOJZALGSA-N. The full InChI is InChI=1S/C28H28F2N8O3/c1-28(2,3)41-27(40)37-12-14-8-19(37)20(9-14)38-25-22(24(31)33-13-34-25)23(36-38)17-5-4-15(10-18(17)30)26(39)35-21-11-16(29)6-7-32-21/h4-7,10-11,13-14,19-20H,8-9,12H2,1-3H3,(H2,31,33,34)(H,32,35,39)/t14-,19+,20+/m1/s1.
What are the key properties of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 562.58 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 142741829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).