tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate

C22H22FN7O3 — CID 68642393

IUPACtert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C22H22FN7O3/c1-22(2,3)33-21(31)27-16-11-26-19(28-18(16)24)15-10-17(20-25-8-9-32-20)30(29-15)12-13-6-4-5-7-14(13)23/h4-11H,12H2,1-3H3,(H,27,31)(H2,24,26,28)
InChIKeyWLPPGQVTZSCIMU-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate

tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 68642393) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
PubChem CID68642393
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Nametert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C22H22FN7O3/c1-22(2,3)33-21(31)27-16-11-26-19(28-18(16)24)15-10-17(20-25-8-9-32-20)30(29-15)12-13-6-4-5-7-14(13)23/h4-11H,12H2,1-3H3,(H,27,31)(H2,24,26,28)
InChIKeyWLPPGQVTZSCIMU-UHFFFAOYSA-N
XLogP4.11
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate (CID 68642393) is tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)nc1N.
What is the InChIKey of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is WLPPGQVTZSCIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-22(2,3)33-21(31)27-16-11-26-19(28-18(16)24)15-10-17(20-25-8-9-32-20)30(29-15)12-13-6-4-5-7-14(13)23/h4-11H,12H2,1-3H3,(H,27,31)(H2,24,26,28).
What are the key properties of tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate?
tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 451.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 68642393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).